3-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid

• ChemBase ID: 35175
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: c1(c(cc(cc1OC)C(CC(=O)O)N)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(CC(=O)O)N
• InChI: InChI=1S/C12H17NO5/c1-16-9-4-7(8(13)6-11(14)15)5-10(17-2)12(9)18-3/h4-5,8H,6,13H2,1-3H3,(H,14,15)
• InChIKey: UMIWUEOAUPOOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3,4,5-trimethoxyphenyl)propanoic acid

Database IDs

• CAS Number: 34841-00-4
• MDL Number: MFCD01871316
• PubChem SID: 160998482
• PubChem CID: 3312691

CALCULATED PROPERTIES

• Acid pKa: 3.2468572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8637968
• LogD (pH = 7.4): -1.8637981
• Log P: -1.8624808
• Molar Refractivity: 64.3752 cm^3
• Polarizability: 25.502499 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds