[4-(benzylamino)-6-chloropyrimidin-5-yl]methanol

• ChemBase ID: 44386
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c1(c(ncnc1Cl)NCc1ccccc1)CO
• Canonical SMILES: OCc1c(ncnc1Cl)NCc1ccccc1
• InChI: InChI=1S/C12H12ClN3O/c13-11-10(7-17)12(16-8-15-11)14-6-9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H,14,15,16)
• InChIKey: DENHNSFYHHBDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzylamino)-6-chloropyrimidin-5-yl]methanol
• IUPAC Traditional name: [4-(benzylamino)-6-chloropyrimidin-5-yl]methanol
• Synonyms: [4-(Benzylamino)-6-chloro-5-pyrimidinyl]methanol

Database IDs

• MDL Number: MFCD11841007
• PubChem SID: 162049149
• PubChem CID: 36995487

CALCULATED PROPERTIES

• Acid pKa: 14.027936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8976383
• LogD (pH = 7.4): 1.8983077
• Log P: 1.8983163
• Molar Refractivity: 70.5242 cm^3
• Polarizability: 25.517445 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%