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CAS 712275-17-7 (6-Chloro-1H-benzoimidazol-2-ylmethyl)-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 712275-17-7

(6-Chloro-1H-benzoimidazol-2-ylmethyl)-carbamic acid tert-butyl ester

  • Product code: SSC-180874
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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: 0.1g, 0.25g, 1g, 5g
  • 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 712275-17-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

712275-17-7 / tert-butyl N-[(6-chloro-1H-benzimidazol-2-yl)methyl]carbamate

Standard CAS: 712275-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
712275-17-7
Multi CAS
No
Molecular Formula
C13H16CLN3O2
Molecular Weight
281.740000
Exact Mass
281.093105
InChI
InChI=1S/C13H16ClN3O2/c1-13(2,3)19-12(18)15-7-11-16-9-5-4-8(14)6-10(9)17-11/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
UJJXIXMPUNHESB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.18
TPSA
67.01

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
2.7
Consensus LogP
2.93
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

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

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