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CAS 912444-01-0 2-[(2S)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4- carboxamide hydrochloride (1:2) molecular structure lightbox
CAS RN: 912444-01-0

2-[(2S)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4- carboxamide hydrochloride (1:2)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260106 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS912444-01-0
  • Purity/Analytical Methods: >99.0%
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912444-01-0 / 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

Standard CAS: 912444-01-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
912444-01-0
Multi CAS
Yes
Molecular Formula
C13H16N4O
Molecular Weight
244.290000
Exact Mass
244.132411
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m0/s1
InChIKey
JNAHVYVRKWKWKQ-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
69.2
TPSA
83.8

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
0.5
Consensus LogP
0.96
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

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

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