1-(3-chloropyridin-2-yl)pyrrolidin-3-amine

• ChemBase ID: 237541
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: N1(c2ncccc2Cl)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ncccc1Cl
• InChI: InChI=1S/C9H12ClN3/c10-8-2-1-4-12-9(8)13-5-3-7(11)6-13/h1-2,4,7H,3,5-6,11H2
• InChIKey: ZWHDLUCBDCSQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)pyrrolidin-3-amine
• Synonyms: 1-(3-chloropyridin-2-yl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD16667473
• PubChem SID: 164293451
• PubChem CID: 23369525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8002305
• LogD (pH = 7.4): -1.1201733
• Log P: 1.2133375
• Molar Refractivity: 53.9644 cm^3
• Polarizability: 20.623262 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.015

Product Information

• Purity: 95%