4-[(1R)-1-aminoethyl]phenol

• ChemBase ID: 89324
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: N[C@@H](c1ccc(cc1)O)C
• Canonical SMILES: C[C@H](c1ccc(cc1)O)N
• InChI: InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/t6-/m1/s1
• InChIKey: CDQPLIAKRDYOCB-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-aminoethyl]phenol
• IUPAC Traditional name: 4-[(1R)-1-aminoethyl]phenol
• Synonyms: (1R)-1-(4-Hydroxyphenyl)ethylamine; (R)-4-Hydroxy-alpha-methylbenzylamine; 4-[(1R)-1-Aminoethyl]phenol

Database IDs

• CAS Number: 134855-88-2
• PubChem SID: 162076204
• PubChem CID: 14696308

CALCULATED PROPERTIES

• Acid pKa: 9.159995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7868938
• LogD (pH = 7.4): -0.9519688
• Log P: 0.45385507
• Molar Refractivity: 40.9311 cm^3
• Polarizability: 16.146418 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon