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CAS 864266-10-4 tert-butyl 4-bromo-2-chlorobenzylcarbamate molecular structure lightbox
CAS RN: 864266-10-4

tert-butyl 4-bromo-2-chlorobenzylcarbamate

  • Product code: SSC-195463
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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 864266-10-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

864266-10-4 / tert-butyl N-[(4-bromo-2-chlorophenyl)methyl]carbamate

Standard CAS: 864266-10-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864266-10-4
Multi CAS
No
Molecular Formula
C12H15BRCLNO2
Molecular Weight
320.610000
Exact Mass
318.997470
InChI
InChI=1S/C12H15BrClNO2/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14/h4-6H,7H2,1-3H3,(H,15,16)
InChIKey
ZDIRUAQDCKGGMH-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
2
H-bond donors
1
Molar refractivity
72.23
TPSA
38.33

LogP / Solubility

WLOGP
4.13
MLOGP
3.65
XLogP3
3.7
Consensus LogP
3.83
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
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)
-1.75

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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