2-amino-4-chloropyrimidine-5-carboxylic acid

• ChemBase ID: 118543
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: n1c(c(C(=O)O)cnc1N)Cl
• Canonical SMILES: Nc1ncc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C5H4ClN3O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H2,7,8,9)
• InChIKey: YISUXFZYHBEMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloropyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-chloropyrimidine-5-carboxylic acid
• Synonyms: 2-Amino-4-chloro-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 1240594-92-6
• MDL Number: MFCD16987948
• PubChem SID: 162098599
• PubChem CID: 71299798

CALCULATED PROPERTIES

• Acid pKa: 3.831468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.318917
• LogD (pH = 7.4): -2.879816
• Log P: 0.2681199
• Molar Refractivity: 40.491 cm^3
• Polarizability: 14.204025 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.1

Product Information

• Purity: 95+%