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CAS 120157-95-1 tert-butyl 4-chlorobenzylcarbamate molecular structure lightbox
CAS RN: 120157-95-1

tert-butyl 4-chlorobenzylcarbamate

  • Product code: SSC-020936
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 120157-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

120157-95-1 / tert-butyl N-[(4-chlorophenyl)methyl]carbamate

tert-butyl 4-chlorobenzylcarbamate | Tert-butyl (4-chlorobenzyl)carbamate | TERT-BUTYL N-[(4-CHLOROPHENYL)METHYL]CARBAMATE

Standard CAS: 120157-95-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120157-95-1
Multi CAS
Yes
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H16ClNO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
DWKFLKALAMAVJY-UHFFFAOYSA-N
Synonyms
tert-butyl 4-chlorobenzylcarbamate Tert-butyl (4-chlorobenzyl)carbamate TERT-BUTYL N-[(4-CHLOROPHENYL)METHYL]CARBAMATE SCHEMBL1196309 SCHEMBL6347286

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.53
TPSA
38.33

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-1.81

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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