6-carbamoyl-1H-benzimidazole-2-carboxylic acid
CAS No.：
Cat. No.: SC251172
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Product Name :6-carbamoyl-1H-benzimidazole-2-carboxylic acid
Cat. No.: :SC251172
Purity / Specification :—
CAS No. :1429047-14-2
MDL No. :MFCD28676625
Molecular Formula :C9H7N3O3
LogP :0.20
Molecular Weight :205.17
TPSA :109.0
Category :CRO / Contract Research
HSN Code :—
SMILES Code :C1=CC2=C(C=C1C(=O)N)NC(=N2)C(=O)O
Melting Point :—
InChI Key : :WJMQXPDYOKWPDM-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 205.2 Da
LogP ≤ 5✓ 0.20
HBD ≤ 5✓ 3
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i56/100
Moderate — typical building block
Predicted LogP
i0.20log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 109.0Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.