2-(pyrrolidin-1-yl)pyridine-4-carboxylic acid hydrate

• ChemBase ID: 92851
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: n1ccc(cc1N1CCCC1)C(=O)O.O
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCCC1.O
• InChI: InChI=1S/C10H12N2O2.H2O/c13-10(14)8-3-4-11-9(7-8)12-5-1-2-6-12;/h3-4,7H,1-2,5-6H2,(H,13,14);1H2
• InChIKey: ZGQFHHVFLINKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-4-carboxylic acid hydrate
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-4-carboxylic acid hydrate
• Synonyms: (2-Pyrrolidin-1-yl)pyridine-4-carboxylic acid 1.5 hydrate; 2-(Pyrrolidin-1-yl)isonicotinic acid sesquihydrate 90%

Database IDs

• CAS Number: 887922-89-6
• MDL Number: MFCD04115212
• PubChem SID: 162079549
• PubChem CID: 18525844

CALCULATED PROPERTIES

• Acid pKa: 0.89176226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17735448
• LogD (pH = 7.4): -0.5665857
• Log P: -0.16913742
• Molar Refractivity: 53.4404 cm^3
• Polarizability: 19.558167 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210.5-212°C

Safety Information

• Storage Warning: Irritant