2-(chloromethyl)-1-propyl-1H-imidazo[4,5-c]pyridine hydrochloride

• ChemBase ID: 32551
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1ncc2c(c1)n(c(n2)CCl)CCC.Cl
• Canonical SMILES: CCCn1c(CCl)nc2c1ccnc2.Cl
• InChI: InChI=1S/C10H12ClN3.ClH/c1-2-5-14-9-3-4-12-7-8(9)13-10(14)6-11;/h3-4,7H,2,5-6H2,1H3;1H
• InChIKey: BSZJVDKZQVQCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-propyl-1H-imidazo[4,5-c]pyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-propylimidazo[4,5-c]pyridine hydrochloride
• Synonyms: 2-(Chloromethyl)-1-propyl-1H-imidazo[4,5-c]pyridine hydrochloride; 2-(Chloromethyl)-1-propyl-1H-imidazo-[4,5-c]pyridine hydrochloride; 2-(Chloromethyl)-1-propyl-1H-imidazo[4,5-c]pyridine hydrochloride

Database IDs

• CAS Number: 1092381-05-9
• MDL Number: MFCD11857695
• PubChem SID: 160995858
• PubChem CID: 46736789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8047738
• LogD (pH = 7.4): 1.8052406
• Log P: 1.8052465
• Molar Refractivity: 56.1748 cm^3
• Polarizability: 22.856298 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H13Cl2N3

DETAILS

Sigma Aldrich - ADE001220

Other Notes
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