[3-(pyrimidin-2-yl)phenyl]methanamine

• ChemBase ID: 75900
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1c(nccc1)c1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C11H11N3/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1-7H,8,12H2
• InChIKey: MXSXDKVANPZCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrimidin-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrimidin-2-yl)phenyl]methanamine
• Synonyms: 3-pyrimidin-2-ylbenzylamine; 3-(Pyrimidin-2-yl)benzylamine 97%

Database IDs

• CAS Number: 910036-92-9
• MDL Number: MFCD09702384
• PubChem SID: 162040818
• PubChem CID: 24229566

CALCULATED PROPERTIES

• Molar Refractivity: 66.6068 cm^3
• Polarizability: 22.220407 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5871168
• LogD (pH = 7.4): -0.3747193
• Log P: 1.5301865

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%