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CAS 25203-36-5 methyl N-(4-bromophenyl)carbamate molecular structure lightbox
CAS RN: 25203-36-5

methyl N-(4-bromophenyl)carbamate

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Batchno.20250720 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS25203-36-5
  • Purity/Analytical Methods: >99.0%
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25203-36-5 / methyl N-(4-bromophenyl)carbamate

Standard CAS: 25203-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25203-36-5
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
COC(=O)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)
InChIKey
GLRFFVNPNGTCSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.17
TPSA
38.33

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.6
Consensus LogP
2.52
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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