2,6-dihydroxy-4-methylpyridine-3-carbonitrile

• ChemBase ID: 41435
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1(c(nc(cc1C)O)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1O)O
• InChI: InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
• InChIKey: YRGYYQCOWUULNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dihydroxy-4-methylpyridine-3-carbonitrile
• Synonyms: 2,6-Dihydroxy-4-methyl-3-pyridinecarbonitrile; 2,6-Dihydroxy-4-methylnicotinonitrile; 3-CYANO-2,6-DIHYDROXY-4-METHYLPYRIDINE; 2,6-二羟基-4-甲基-3-吡啶甲腈

Database IDs

• CAS Number: 5444-02-0
• EC Number: 226-639-7
• MDL Number: MFCD00023471
• PubChem SID: 162046198; 24863636
• PubChem CID: 79516

CALCULATED PROPERTIES

• Acid pKa: 9.794674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7068536
• LogD (pH = 7.4): 1.7051511
• Log P: 1.7068753
• Molar Refractivity: 39.2527 cm^3
• Polarizability: 14.29627 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 320 °C; 315 °C (dec.)(lit.); 315-320°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%; 99%
• Empirical Formula (Hill Notation): C7H6N2O2

DETAILS

MP Biomedicals - 05214939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 379476

Packaging
10, 50 g in poly bottle