6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid

• ChemBase ID: 125799
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: C1CC1c1nc(c(c(n1)N)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(nc(c1Cl)N)C1CC1
• InChI: InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)
• InChIKey: KWAIHLIXESXTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: aminocyclopyrachlor
• Synonyms: Aminocyclopyrachlor

Database IDs

• CAS Number: 858956-08-8
• PubChem SID: 162220146
• PubChem CID: 17747875
• Chemspider ID: 21442054
• Wikipedia Title: Aminocyclopyrachlor

CALCULATED PROPERTIES

• Acid pKa: 1.0708351
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48758033
• LogD (pH = 7.4): -1.5149416
• Log P: -0.4002177
• Molar Refractivity: 51.4488 cm^3
• Polarizability: 18.825542 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown liquid
• Boiling Point: 432.316°C at 760 mmHg
• Flash Point: 215.257°C
• Density: 1.134 g/ml