1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 114806
• Molecular Formular: C10H13ClN4O2
• Molecular Mass: 256.68882
• Monoisotopic Mass: 256.07270336
• SMILES: c1(c(c(ncn1)Cl)N)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc(c1N)Cl
• InChI: InChI=1S/C10H13ClN4O2/c11-8-7(12)9(14-5-13-8)15-3-1-6(2-4-15)10(16)17/h5-6H,1-4,12H2,(H,16,17)
• InChIKey: SZCQFEBGDRVOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-Amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 882770-44-7
• MDL Number: MFCD07440148
• PubChem SID: 162099690
• PubChem CID: 7147170

CALCULATED PROPERTIES

• Acid pKa: 3.805371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0321321
• LogD (pH = 7.4): -2.5054982
• Log P: 0.43185723
• Molar Refractivity: 66.4128 cm^3
• Polarizability: 23.734495 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.153

Product Information

• Purity: 95+%