1-[amino(phenyl)methyl]cyclopropan-1-ol

• ChemBase ID: 795699
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C1(CC1)(O)C(c1ccccc1)N
• Canonical SMILES: NC(C1(O)CC1)c1ccccc1
• InChI: InChI=1S/C10H13NO/c11-9(10(12)6-7-10)8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2
• InChIKey: TVUCOABIFUHKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[amino(phenyl)methyl]cyclopropan-1-ol
• IUPAC Traditional name: 1-[amino(phenyl)methyl]cyclopropan-1-ol
• Synonyms: 1-(AMino(phenyl)Methyl)cyclopropanol

Database IDs

• CAS Number: 1391737-71-5

CALCULATED PROPERTIES

• Acid pKa: 14.399283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0997589
• LogD (pH = 7.4): -0.97524416
• Log P: 0.85801256
• Molar Refractivity: 47.5947 cm^3
• Polarizability: 19.116879 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%