2-amino-6-chloro-5-(prop-2-en-1-yl)pyrimidin-4-ol

• ChemBase ID: 42991
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: n1c(nc(c(c1Cl)CC=C)O)N
• Canonical SMILES: C=CCc1c(O)nc(nc1Cl)N
• InChI: InChI=1S/C7H8ClN3O/c1-2-3-4-5(8)10-7(9)11-6(4)12/h2H,1,3H2,(H3,9,10,11,12)
• InChIKey: GDZVRXXTZHBWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-5-(prop-2-en-1-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-chloro-5-(prop-2-en-1-yl)pyrimidin-4-ol
• Synonyms: 5-Allyl-2-amino-6-chloro-4-pyrimidinol

Database IDs

• MDL Number: MFCD08056684
• PubChem SID: 162047754
• PubChem CID: 18526062

CALCULATED PROPERTIES

• Acid pKa: 12.150637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1132717
• LogD (pH = 7.4): 2.1132727
• Log P: 2.1132803
• Molar Refractivity: 49.8165 cm^3
• Polarizability: 17.571589 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%