(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine trihydrochloride

• ChemBase ID: 90915
• Molecular Formular: C10H18Cl3N3
• Molecular Mass: 286.62902
• Monoisotopic Mass: 285.05663063
• SMILES: N1(CC[C@@H](C1)N)Cc1ccncc1.Cl.Cl.Cl
• Canonical SMILES: N[C@H]1CCN(C1)Cc1ccncc1.Cl.Cl.Cl
• InChI: InChI=1S/C10H15N3.3ClH/c11-10-3-6-13(8-10)7-9-1-4-12-5-2-9;;;/h1-2,4-5,10H,3,6-8,11H2;3*1H/t10-;;;/m0.../s1
• InChIKey: PEJZIUXPHGUIFL-KAFJHEIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine trihydrochloride
• IUPAC Traditional name: (3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine trihydrochloride
• Synonyms: (3R)-1-[(Pyridin-4-yl)methyl]pyrrolidin-3-amine trihydrochloride; 4-{[(3R)-3-Aminopyrrolidin-1-yl]methyl}pyridine trihydrochloride; (3R)-3-Amino-1-[(pyridin-4-yl)methyl]pyrrolidine trihydrochloride

Database IDs

• PubChem SID: 162104829
• PubChem CID: 53256249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0597873
• LogD (pH = 7.4): -2.3591385
• Log P: -0.1518118
• Molar Refractivity: 52.9602 cm^3
• Polarizability: 20.971119 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful