1-(pyrimidin-4-yl)piperidin-3-amine dihydrochloride

• ChemBase ID: 281407
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: N1(c2ncncc2)CC(N)CCC1.Cl.Cl
• Canonical SMILES: NC1CCCN(C1)c1ccncn1.Cl.Cl
• InChI: InChI=1S/C9H14N4.2ClH/c10-8-2-1-5-13(6-8)9-3-4-11-7-12-9;;/h3-4,7-8H,1-2,5-6,10H2;2*1H
• InChIKey: WGNCAYCUVBGFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-4-yl)piperidin-3-amine dihydrochloride
• IUPAC Traditional name: 1-(pyrimidin-4-yl)piperidin-3-amine dihydrochloride
• Synonyms: 1-(pyrimidin-4-yl)piperidin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD20441625
• PubChem SID: 180666938
• PubChem CID: 54595423

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.780826
• LogD (pH = 7.4): -1.9447612
• Log P: 0.42081758
• Molar Refractivity: 52.6254 cm^3
• Polarizability: 19.677378 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.012

Product Information

• Purity: 95%