3-carboxy-1-methylpyridin-1-ium chloride

• ChemBase ID: 104747
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: [Cl-].C[n+]1cc(ccc1)C(=O)O
• Canonical SMILES: C[n+]1cccc(c1)C(=O)O.[Cl-]
• InChI: InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
• InChIKey: TZSYLWAXZMNUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxy-1-methylpyridin-1-ium chloride
• IUPAC Traditional name: N-methylnicotinic acid chloride
• Synonyms: Trigonelline hydrochloride; 1-Methylpyridinium-3-carboxylate hydrochloride; N-Methylnicotinic acid betaine hydrochloride; 1-Methylpyridinium-3-carboxylate; TRIGONELLINE HYDROCHLORIDE; 1-甲基吡啶-3-甲酸内盐 盐酸盐; N-甲基烟酸甜菜碱 盐酸盐; 葫芦巴碱 盐酸盐

Database IDs

• CAS Number: 6138-41-6
• EC Number: 228-119-5
• MDL Number: MFCD00077250
• Beilstein Number: 3734169
• PubChem SID: 162093045; 24900287
• PubChem CID: 134606

CALCULATED PROPERTIES

• Acid pKa: 2.7829633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7591012
• LogD (pH = 7.4): -3.7596724
• Log P: -3.5302122
• Molar Refractivity: 37.3127 cm^3
• Polarizability: 13.794896 Å^3
• Polar Surface Area: 41.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~260 °C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT)
• Grade: purum
• Empirical Formula (Hill Notation): C7H7NO2 · HCl

DETAILS

MP Biomedicals - 02157046

Hydrochloride
Crystalline