methyl 4-[(1S)-1-aminoethyl]benzoate

• ChemBase ID: 290115
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: COC(=O)c1ccc(cc1)[C@H](C)N
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C10H13NO2/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,11H2,1-2H3/t7-/m0/s1
• InChIKey: XSYGLHLLQZGWPT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(1S)-1-aminoethyl]benzoate
• IUPAC Traditional name: methyl 4-[(1S)-1-aminoethyl]benzoate
• Synonyms: (S)-Methyl 4-(1-aminoethyl)benzoate

Database IDs

• CAS Number: 222714-37-6
• MDL Number: MFCD06762070
• PubChem SID: 180675646
• PubChem CID: 17751895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4751685
• LogD (pH = 7.4): -0.5903222
• Log P: 1.5190662
• Molar Refractivity: 50.9755 cm^3
• Polarizability: 19.949482 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%