4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine hydrate

• ChemBase ID: 144294
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c1cnccc1C1c2c(nc[nH]2)CCN1.O
• Canonical SMILES: n1ccc(cc1)C1NCCc2c1[nH]cn2.O
• InChI: InChI=1S/C11H12N4.H2O/c1-4-12-5-2-8(1)10-11-9(3-6-13-10)14-7-15-11;/h1-2,4-5,7,10,13H,3,6H2,(H,14,15);1H2
• InChIKey: XUGHIEFPEGHKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine hydrate
• IUPAC Traditional name: 4-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine hydrate
• Synonyms: 4-Pyridin-4-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine hydrate

Database IDs

• MDL Number: MFCD13193909
• PubChem SID: 162238509
• PubChem CID: 53398939

CALCULATED PROPERTIES

• Acid pKa: 13.559939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.04194
• LogD (pH = 7.4): -0.36547706
• Log P: -0.030594565
• Molar Refractivity: 56.996 cm^3
• Polarizability: 22.072985 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14N4O

DETAILS

Sigma Aldrich - CBR00998

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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