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CAS 1185561-70-9 5-fluoro-2-(2-pyrrolidinyl)-1H-benzimidazole dihydrochloride molecular structure lightbox
CAS RN: 1185561-70-9

5-fluoro-2-(2-pyrrolidinyl)-1H-benzimidazole dihydrochloride

  • Product code: SSC-018410
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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: 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 1185561-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1185561-70-9 / 6-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole;dihydrochloride

5-fluoro-2-(2-pyrrolidinyl)-1h-benzimidazole dihydrochloride | 5-fluoro-2-(pyrrolidin-2-yl)-1H-benzo[d]imidazole dihydrochloride | MFCD07781101

Standard CAS: 1185561-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185561-70-9
Multi CAS
No
Molecular Formula
C11H14Cl2FN3
Molecular Weight
278.150000
Exact Mass
277.054881
SMILES
C1CC(NC1)C2=NC3=C(N2)C=C(C=C3)F.Cl.Cl
InChI
InChI=1S/C11H12FN3.2ClH/c12-7-3-4-8-10(6-7)15-11(14-8)9-2-1-5-13-9;;/h3-4,6,9,13H,1-2,5H2,(H,14,15);2*1H
InChIKey
YHSKQXMORAMSFN-UHFFFAOYSA-N
Synonyms
5-fluoro-2-(2-pyrrolidinyl)-1h-benzimidazole dihydrochloride 5-fluoro-2-(pyrrolidin-2-yl)-1H-benzo[d]imidazole dihydrochloride MFCD07781101 6-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole;dihydrochloride 5-Fluoro-2-(Pyrrolidin-2-Yl)-1H-1,3-Benzodiazole Dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.53
TPSA
40.71

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.97
Consensus LogP
2.85
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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