CAS RN: 5817-70-9
(Phenylmethyl)-carbamic acid methyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS5817-70-9
- Purity/Analytical Methods: >99.0%
5817-70-9 / methyl N-benzylcarbamate
Basic Information
CAS
5817-70-9
Multi CAS
Yes
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
InChI
InChI=1S/C9H11NO2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
InChIKey
ZWZIHLRSOOMEKT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.69
TPSA
38.33
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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