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CAS 1402664-46-3 TERT-BUTYL (4-BROMO-2-HYDROXYBENZYL)CARBAMATE molecular structure lightbox
CAS RN: 1402664-46-3

TERT-BUTYL (4-BROMO-2-HYDROXYBENZYL)CARBAMATE

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Batchno.20250906 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1402664-46-3
  • Purity/Analytical Methods: >99.0%
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1402664-46-3 / tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate

Standard CAS: 1402664-46-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1402664-46-3
Multi CAS
No
Molecular Formula
C12H16BrNO3
Molecular Weight
302.160000
Exact Mass
301.031360
SMILES
CC(C)(C)OC(=O)NCC1=C(C=C(C=C1)Br)O
InChI
InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-7-8-4-5-9(13)6-10(8)15/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKey
CQKHRIOYNIQCMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.88
TPSA
58.56

LogP / Solubility

WLOGP
3.18
MLOGP
2.81
XLogP3
3.3
Consensus LogP
3.1
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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