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CAS 1092493-67-8 tert-butyl 4-bromo-3-chlorophenylcarbamate molecular structure lightbox
CAS RN: 1092493-67-8

tert-butyl 4-bromo-3-chlorophenylcarbamate

  • Product code: SSC-010459
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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: ≥95%
  • 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 1092493-67-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1092493-67-8 / tert-butyl N-(4-bromo-3-chlorophenyl)carbamate

tert-butyl N-(4-bromo-3-chlorophenyl)carbamate | tert-Butyl (4-bromo-3-chlorophenyl)carbamate | MFCD24466422

Standard CAS: 1092493-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092493-67-8
Multi CAS
No
Molecular Formula
C11H13BrClNO2
Molecular Weight
306.580000
Exact Mass
304.981820
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)Br)Cl
InChI
InChI=1S/C11H13BrClNO2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-6H,1-3H3,(H,14,15)
InChIKey
RMEYTKODWQFCLB-UHFFFAOYSA-N
Synonyms
tert-butyl N-(4-bromo-3-chlorophenyl)carbamate tert-Butyl (4-bromo-3-chlorophenyl)carbamate MFCD24466422 tert-butyl 4-bromo-3-chlorophenylcarbamate SCHEMBL6814964

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.01
TPSA
38.33

LogP / Solubility

WLOGP
4.45
MLOGP
3.93
XLogP3
4.4
Consensus LogP
4.26
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

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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