CAS RN: 119137-03-0
2-Nitrobenzyl Cyclohexylcarbamate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: ICTN1052
- Purity/Analytical Methods: >98.0%(HPLC)(N)
119137-03-0 / (2-nitrophenyl)methyl N-cyclohexylcarbamate
(2-NITROPHENYL)METHYL N-CYCLOHEXYLCARBAMATE | DTXSID301259994 | RefChem:1049727
Basic Information
CAS
119137-03-0
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
C1CCC(CC1)NC(=O)OCC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H18N2O4/c17-14(15-12-7-2-1-3-8-12)20-10-11-6-4-5-9-13(11)16(18)19/h4-6,9,12H,1-3,7-8,10H2,(H,15,17)
InChIKey
NJMCHQONLVUNAM-UHFFFAOYSA-N
Synonyms
(2-NITROPHENYL)METHYL N-CYCLOHEXYLCARBAMATE
DTXSID301259994
RefChem:1049727
DTXCID601690703
2-nitrobenzyl cyclohexylcarbamate
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.29
TPSA
81.47
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.1
Consensus LogP
3.01
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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