2-hydroxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 21870
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(c(nc(cc1C)C)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1O)C
• InChI: InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
• InChIKey: OCYMJCILWYHKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 4,6-Dimethyl-2-hydroxynicotinonitrile; 2-Hydroxy-4,6-dimethylnicotinonitrile; 3-CYANO-4,6-DIMETHYL-2-HYDROXYPYRIDINE; 3-Cyano-4,6-dimethyl-2-hydroxypyridine; 4,6-Dimethyl-2-hydroxynicotinonitrile; 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile; 5-Cyano-6-hydroxy-2,4-lutidine; 4,6-Dimethyl-2-hydroxypyridine-3-carbonitrile; 3-Cyano-2-hydroxy-4,6-dimethylpyridine; 2-羟基-3-氰基-4,6-二甲基吡啶; 4,6-二甲基-2-羟基烟碱腈; 3-氰基-4,6-二甲基-2-羟基吡啶; 3-氰基-2-羟基-4,6-二甲基吡啶

Database IDs

• CAS Number: 769-28-8
• EC Number: 212-207-5
• MDL Number: MFCD00006269
• Beilstein Number: 130992
• PubChem SID: 24893131; 160985177
• PubChem CID: 69856

CALCULATED PROPERTIES

• Acid pKa: 10.236771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5473455
• LogD (pH = 7.4): 1.5467299
• Log P: 1.5473534
• Molar Refractivity: 41.5498 cm^3
• Polarizability: 15.406417 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-287 °C(lit.); 292dec°C; ca 290°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: QT3046500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

MP Biomedicals - 05204210

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C90801

Packaging
5 g in glass bottle