4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 90868
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2ccnc(c2)C(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c1-13-4-6-14(7-5-13)9-2-3-12-10(8-9)11(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: CTZMGPDSVCTFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
• Synonyms: 4-(4-Methylpiperazin-1-yl)pyridine-2-carboxylic acid 97%; 4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 914637-18-6
• MDL Number: MFCD08056300
• PubChem SID: 162077577
• PubChem CID: 25631544

CALCULATED PROPERTIES

• Acid pKa: 1.9817697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5754097
• LogD (pH = 7.4): -1.1672189
• Log P: -1.0673207
• Molar Refractivity: 61.264 cm^3
• Polarizability: 22.922506 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.211

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%