3-[(1R)-1-aminoethyl]phenol

• ChemBase ID: 812316
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(cc(ccc1)[C@@H](C)N)O
• Canonical SMILES: Oc1cccc(c1)[C@H](N)C
• InChI: InChI=1S/C8H11NO/c1-6(9)7-3-2-4-8(10)5-7/h2-6,10H,9H2,1H3/t6-/m1/s1
• InChIKey: WFRNDUQAIZJRPZ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R)-1-aminoethyl]phenol
• IUPAC Traditional name: 3-[(1R)-1-aminoethyl]phenol
• Synonyms: (R)-3-(1-AMINOETHYL)PHENOL

Database IDs

• CAS Number: 518060-42-9

CALCULATED PROPERTIES

• Acid pKa: 8.9416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7513142
• LogD (pH = 7.4): -0.6608515
• Log P: 0.5585045
• Molar Refractivity: 40.9311 cm^3
• Polarizability: 16.146452 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%