2-methylpyridine-4-carbaldehyde hydrochloride

• ChemBase ID: 61508
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: n1c(cc(C=O)cc1)C.Cl
• Canonical SMILES: O=Cc1ccnc(c1)C.Cl
• InChI: InChI=1S/C7H7NO.ClH/c1-6-4-7(5-9)2-3-8-6;/h2-5H,1H3;1H
• InChIKey: UDCKDGVYVHNHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-4-carbaldehyde hydrochloride
• IUPAC Traditional name: 2-methylpyridine-4-carbaldehyde hydrochloride
• Synonyms: 2-Methylisonicotinaldehyde hydrochloride

Database IDs

• CAS Number: 1171742-69-0
• MDL Number: MFCD11840326
• PubChem SID: 162027249
• PubChem CID: 43819150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58950114
• LogD (pH = 7.4): 0.59931916
• Log P: 0.5994459
• Molar Refractivity: 35.0766 cm^3
• Polarizability: 13.087653 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false