1-[(6-chloropyrimidin-4-yl)amino]propan-2-ol

• ChemBase ID: 235175
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: n1c(cc(nc1)Cl)NCC(O)C
• Canonical SMILES: CC(CNc1cc(Cl)ncn1)O
• InChI: InChI=1S/C7H10ClN3O/c1-5(12)3-9-7-2-6(8)10-4-11-7/h2,4-5,12H,3H2,1H3,(H,9,10,11)
• InChIKey: HSFSBNKLPAZCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyrimidin-4-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[(6-chloropyrimidin-4-yl)amino]propan-2-ol
• Synonyms: 1-[(6-chloropyrimidin-4-yl)amino]propan-2-ol

Database IDs

• MDL Number: MFCD14587477
• PubChem SID: 164291085
• PubChem CID: 60706595

CALCULATED PROPERTIES

• Acid pKa: 15.279667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66632396
• LogD (pH = 7.4): 0.66764903
• Log P: 0.66766596
• Molar Refractivity: 49.8068 cm^3
• Polarizability: 17.826387 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%