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CAS 163798-87-6 tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate molecular structure lightbox
CAS RN: 163798-87-6

tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate

  • Product code: SSC-071180
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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 163798-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

163798-87-6 / tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate

Standard CAS: 163798-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163798-87-6
Multi CAS
No
Molecular Formula
C13H15ClN2O2
Molecular Weight
266.720000
Exact Mass
266.082205
SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2N=C1CCl
InChI
InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
InChIKey
YNZUHDHIWWRGOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
70.92
TPSA
44.12

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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