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CAS 1049127-52-7 2-Chloro-4,5,6,7-tetrahydro-1H-benzimidazole molecular structure lightbox
CAS RN: 1049127-52-7

2-Chloro-4,5,6,7-tetrahydro-1H-benzimidazole

  • Product code: SSC-006662
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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: 0.25g
  • 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 1049127-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1049127-52-7 / 2-chloro-4,5,6,7-tetrahydro-1H-benzimidazole

2-chloro-4,5,6,7-tetrahydro-1H-benzimidazole | MFCD13811162 | 2-Chloro-4,5,6,7-tetrahydro-1H-benzo[d]imidazole

Standard CAS: 1049127-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049127-52-7
Multi CAS
No
Molecular Formula
C7H9ClN2
Molecular Weight
156.610000
Exact Mass
156.045426
SMILES
C1CCC2=C(C1)NC(=N2)Cl
InChI
InChI=1S/C7H9ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H,9,10)
InChIKey
XSQBUKGVVNZCRS-UHFFFAOYSA-N
Synonyms
2-chloro-4,5,6,7-tetrahydro-1H-benzimidazole MFCD13811162 2-Chloro-4,5,6,7-tetrahydro-1H-benzo[d]imidazole 2-CHLORO-4,5,6,7-TETRAHYDRO-1H-1,3-BENZODIAZOLE 1H-benzimidazole, 2-chloro-4,5,6,7-tetrahydro-

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.24
TPSA
28.68

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
2.1
Consensus LogP
1.91
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-2.3

Drug-likeness / Medicinal Chemistry

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

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