(2S)-2-amino-2-(2-methoxyphenyl)acetic acid

• ChemBase ID: 810421
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)OC)N
• Canonical SMILES: COc1ccccc1[C@@H](C(=O)O)N
• InChI: InChI=1S/C9H11NO3/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1
• InChIKey: DQSACLYOIBPCJU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-amino(2-methoxyphenyl)acetic acid
• Synonyms: (S)-AMINO-(2-METHOXY-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 103889-86-7

CALCULATED PROPERTIES

• Acid pKa: 1.8618942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6294556
• LogD (pH = 7.4): -1.6732816
• Log P: -1.6292297
• Molar Refractivity: 46.8245 cm^3
• Polarizability: 18.57868 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%