6-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 73634
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2ccc(cn2)C(=O)O)CC(C)NCC1
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-8-7-14(5-4-12-8)10-3-2-9(6-13-10)11(15)16/h2-3,6,8,12H,4-5,7H2,1H3,(H,15,16)
• InChIKey: UMKVSPPNHLWAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-Methylpiperazin-1-yl)pyridine-3-carboxylic acid; 3-Carboxy-6-(3-methylpiperazin-1-yl)pyridine; 1-(5-Carboxypyridin-2-yl)-3-methylpiperazine; 6-(3-Methylpiperazin-1-yl)nicotinic acid

Database IDs

• CAS Number: 889957-83-9
• MDL Number: MFCD06245475
• PubChem SID: 162038553
• PubChem CID: 2771798

CALCULATED PROPERTIES

• Acid pKa: 1.8727697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5270045
• LogD (pH = 7.4): -1.4872895
• Log P: -1.4807998
• Molar Refractivity: 61.0736 cm^3
• Polarizability: 22.920143 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant