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[ CAS No. 81-30-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 81-30-1
Chemical Structure| 81-30-1
Structure of 81-30-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81-30-1 ]

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Product Details of [ 81-30-1 ]

CAS No. :81-30-1 MDL No. :MFCD00006915
Formula : C14H4O6 Boiling Point : No data available
Linear Structure Formula :(C10H4)(OCOCO)2 InChI Key :YTVNOVQHSGMMOV-UHFFFAOYSA-N
M.W : 268.18 Pubchem ID :6678
Synonyms :
Chemical Name :1,4,5,8-Naphthalenetetracarboxylic dianhydride

Calculated chemistry of [ 81-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.44
TPSA : 86.74 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 1.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.225 mg/ml ; 0.000839 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.118 mg/ml ; 0.000442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0164 mg/ml ; 0.0000612 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 81-30-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 81-30-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 81-30-1 ]

[ 81-30-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • 2-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydro-2-oxa-7-aza-pyren-7-yl)-3-tritylsulfanyl-propionic acid [ No CAS ]
  • 2
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 910138-52-2 ]
  • 3
  • [ 81-30-1 ]
  • [ 80058-84-0 ]
  • [ 949079-50-9 ]
  • 4
  • [ 5397-31-9 ]
  • [ 81-30-1 ]
  • [ 866142-25-8 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; for 6.75h;Heating / reflux; 26.82 g of a naphthalene-1,4,5,8-tetracarboxylic dianhydride and 250 ml of dehydrated DMF were introduced into a reactor. The reactor was heated to reflux. 19.5 g of <strong>[5397-31-9]3-(2-ethylhexyloxy)propylamine</strong> dissolved in 50 ml of dehydrated DMF was added dropwise into the reactor over 45 minutes while stirring. After the dropwise addition was completed, the resultant was further heated to reflux for 6 hours. After cooling, the resulting mixture was concentrated under a reduced pressure. The residue was diluted with toluene and the insoluble portion was filtered off. The filtrate was purified by silica gel column chromatography to obtain the desired product of a light yellow naphthalene monoimide derivative (12-1). Yield: 28.6 g.
  • 5
  • [ 166737-85-5 ]
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 1283599-82-5 ]
  • 6
  • [ 166737-85-5 ]
  • [ 81-30-1 ]
  • [ 5680-79-5 ]
  • [ 1283599-84-7 ]
  • 7
  • H-L-Cys(Trt)-OMe*HCl [ No CAS ]
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 1283599-81-4 ]
  • 8
  • [ 14445-54-6 ]
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 1283599-80-3 ]
  • 9
  • [ 617-79-8 ]
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 1283599-73-4 ]
  • 10
  • [ 24250-84-8 ]
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 1283599-79-0 ]
  • 11
  • [ 2418-95-3 ]
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • [ 1283599-83-6 ]
  • 12
  • [ 2799-07-7 ]
  • [ 81-30-1 ]
  • 2-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydro-2-oxa-7-aza-pyren-7-yl)-3-tritylsulfanyl-propionic acid [ No CAS ]
  • C36H25NO8S [ No CAS ]
  • [ 1283599-45-0 ]
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