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CAS 116453-89-5 1 4-DIBUTOXY-2 3-NAPHTHALENEDI- molecular structure lightbox
CAS RN: 116453-89-5

1 4-DIBUTOXY-2 3-NAPHTHALENEDI-

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  • Product code: starshine_CAS116453-89-5
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116453-89-5 / 1,4-dibutoxynaphthalene-2,3-dicarbonitrile

1,4-Dibutoxy-2,3-naphthalenedicarbonitrile | RefChem:416713 | 621-598-5

Standard CAS: 116453-89-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116453-89-5
Multi CAS
No
Molecular Formula
C20H22N2O2
Molecular Weight
322.400000
Exact Mass
322.168128
SMILES
CCCCOC1=C(C(=C(C2=CC=CC=C21)OCCCC)C#N)C#N
InChI
InChI=1S/C20H22N2O2/c1-3-5-11-23-19-15-9-7-8-10-16(15)20(24-12-6-4-2)18(14-22)17(19)13-21/h7-10H,3-6,11-12H2,1-2H3
InChIKey
YXJSABMTZAXNKC-UHFFFAOYSA-N
Synonyms
1,4-Dibutoxy-2,3-naphthalenedicarbonitrile RefChem:416713 621-598-5 1,4-dibutoxynaphthalene-2,3-dicarbonitrile MFCD00191997

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
94.18
TPSA
66.04

LogP / Solubility

WLOGP
4.94
MLOGP
4.36
XLogP3
5.1
Consensus LogP
4.8
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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