1-(pyrimidin-2-yl)piperidin-3-amine dihydrochloride

• ChemBase ID: 15882
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: C1C(CN(CC1)c1ncccn1)N.Cl.Cl
• Canonical SMILES: NC1CCCN(C1)c1ncccn1.Cl.Cl
• InChI: InChI=1S/C9H14N4.2ClH/c10-8-3-1-6-13(7-8)9-11-4-2-5-12-9;;/h2,4-5,8H,1,3,6-7,10H2;2*1H
• InChIKey: LRWODEIDZMIFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidin-3-amine dihydrochloride
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidin-3-amine dihydrochloride
• Synonyms: 1-(Pyrimidin-2-yl)piperidin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD06801268
• PubChem SID: 160979189
• PubChem CID: 45075104

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.508207
• LogD (pH = 7.4): -1.856112
• Log P: 0.5051461
• Molar Refractivity: 52.2579 cm^3
• Polarizability: 19.68172 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false