6-methylpyridine-2-carboxylic acid hydrate hydrochloride

• ChemBase ID: 139998
• Molecular Formular: C7H10ClNO3
• Molecular Mass: 191.6122
• Monoisotopic Mass: 191.03492087
• SMILES: Cc1cccc(n1)C(=O)O.O.Cl
• Canonical SMILES: Cc1cccc(n1)C(=O)O.O.Cl
• InChI: InChI=1S/C7H7NO2.ClH.H2O/c1-5-3-2-4-6(8-5)7(9)10;;/h2-4H,1H3,(H,9,10);1H;1H2
• InChIKey: CDYVAYVDWIYWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-2-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: 6-methylpyridine-2-carboxylic acid hydrate hydrochloride
• Synonyms: 6-Methylpyridine-2-carboxylic acid hydrochloride hydrate; 6-甲基吡啶-2-甲酸盐酸盐水合物 盐酸盐 水合物

Database IDs

• CAS Number: 307531-73-3
• MDL Number: MFCD02683459
• PubChem SID: 24877706; 162234243
• PubChem CID: 16216922

CALCULATED PROPERTIES

• Acid pKa: 1.0097178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1606499
• LogD (pH = 7.4): -2.0781333
• Log P: -1.102844
• Molar Refractivity: 35.3768 cm^3
• Polarizability: 13.554142 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 96%
• Empirical Formula (Hill Notation): C7H10ClNO3 · HCl · xH2O

DETAILS

Sigma Aldrich - 529753

Packaging
1 g in glass bottle