[3-(2-aminopyrimidin-4-yl)phenyl]methanol

• ChemBase ID: 297225
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1cc(cc(c1)c1ccnc(n1)N)CO
• Canonical SMILES: OCc1cccc(c1)c1ccnc(n1)N
• InChI: InChI=1S/C11H11N3O/c12-11-13-5-4-10(14-11)9-3-1-2-8(6-9)7-15/h1-6,15H,7H2,(H2,12,13,14)
• InChIKey: ODLAPHMZVRNDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-aminopyrimidin-4-yl)phenyl]methanol
• IUPAC Traditional name: [3-(2-aminopyrimidin-4-yl)phenyl]methanol
• Synonyms: 4-(3-Methoxyphenyl)-2-pyrimidinylamine; 2-Amino-4-(3-methoxyphenyl)pyrimidine; [3-(2-aminopyrimidin-4-yl)phenyl]methanol

Database IDs

• MDL Number: MFCD07381836
• PubChem SID: 180682756
• PubChem CID: 56717398

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1482655
• LogD (pH = 7.4): 1.1651022
• Log P: 1.1653215
• Molar Refractivity: 58.9488 cm^3
• Polarizability: 23.093576 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.1
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 147-150°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%