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

• ChemBase ID: 76029
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1c(nccc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H11N3/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h1-7H,8,12H2
• InChIKey: NCQYEJBFHRMHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrimidin-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrimidin-2-yl)phenyl]methanamine
• Synonyms: 4-pyrimidin-2-ylbenzylamine; 2-[4-(Aminomethyl)phenyl]pyrimidine, [4-(Pyrimidin-2-yl)phenyl]methylamine; 4-(Pyrimidin-2-yl)benzylamine 95%

Database IDs

• CAS Number: 885466-44-4
• MDL Number: MFCD09817489
• PubChem SID: 162040947
• PubChem CID: 24229559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5988568
• LogD (pH = 7.4): -0.43372113
• Log P: 1.5301865
• Molar Refractivity: 66.6068 cm^3
• Polarizability: 22.220129 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon

Product Information

• Purity: 95%