4-chloro-6-(piperidin-1-yl)pyrimidin-5-amine

• ChemBase ID: 13459
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: c1(c(ncnc1N1CCCCC1)Cl)N
• Canonical SMILES: Nc1c(ncnc1Cl)N1CCCCC1
• InChI: InChI=1S/C9H13ClN4/c10-8-7(11)9(13-6-12-8)14-4-2-1-3-5-14/h6H,1-5,11H2
• InChIKey: NNOZJFDEMCXDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-1-yl)pyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-(piperidin-1-yl)pyrimidin-5-amine
• Synonyms: 4-Chloro-6-piperidin-1-yl-pyrimidin-5-ylamine

Database IDs

• CAS Number: 84762-70-9
• MDL Number: MFCD04035010
• PubChem SID: 160976766
• PubChem CID: 1081836

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5968055
• LogD (pH = 7.4): 1.5978851
• Log P: 1.5978988
• Molar Refractivity: 60.1729 cm^3
• Polarizability: 21.269161 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.145

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%