2-hydroxy-6-methylpyridine-3-carbonitrile

• ChemBase ID: 54181
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1c(nc(c(c1)C#N)O)C
• Canonical SMILES: Cc1ccc(c(n1)O)C#N
• InChI: InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
• InChIKey: FIMGYEKEYXUTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-6-methylpyridine-3-carbonitrile
• Synonyms: 2-Hydroxy-6-methylnicotinonitrile; 3-CYANO-2-HYDROXY-6-METHYLPYRIDINE; 3-Cyano-2-hydroxy-6-methylpyridine; 2-Hydroxy-6-methylnicotinonitrile; 3-Cyano-6-methyl-2-pyridone; 2-Hydroxy-6-methyl-nicotinonitrile; 3-氰基-6-甲基-2-羟基吡啶

Database IDs

• CAS Number: 4241-27-4
• EC Number: 224-202-5
• MDL Number: MFCD00084984; MFCD00006013
• Beilstein Number: 120412
• PubChem SID: 162058944
• PubChem CID: 77919

CALCULATED PROPERTIES

• Acid pKa: 10.103408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0339208
• LogD (pH = 7.4): 1.0330849
• Log P: 1.033932
• Molar Refractivity: 36.5086 cm^3
• Polarizability: 13.64612 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 298°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%+; 96%; 98%

DETAILS

MP Biomedicals - 05210908

MP Biomedicals Rare Chemical collection