4-chloro-6-(3-methylpiperidin-1-yl)pyrimidine

• ChemBase ID: 48352
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(N2CC(CCC2)C)cc(ncn1)Cl
• Canonical SMILES: CC1CCCN(C1)c1ncnc(c1)Cl
• InChI: InChI=1S/C10H14ClN3/c1-8-3-2-4-14(6-8)10-5-9(11)12-7-13-10/h5,7-8H,2-4,6H2,1H3
• InChIKey: GAYVBGWDNBOZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(3-methylpiperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(3-methylpiperidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-(3-methyl-1-piperidinyl)pyrimidine; 4-chloro-6-(3-methylpiperidin-1-yl)pyrimidine

Database IDs

• MDL Number: MFCD13561820
• PubChem SID: 162053115
• PubChem CID: 53410095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.790846
• LogD (pH = 7.4): 2.7917857
• Log P: 2.7917976
• Molar Refractivity: 59.9441 cm^3
• Polarizability: 21.941362 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%