methyl 5-amino-2,3-dimethylbenzoate

• ChemBase ID: 264951
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(c(cc(c1)N)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)cc(c1C)C
• InChI: InChI=1S/C10H13NO2/c1-6-4-8(11)5-9(7(6)2)10(12)13-3/h4-5H,11H2,1-3H3
• InChIKey: VGJQKLFSNAVEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2,3-dimethylbenzoate
• IUPAC Traditional name: methyl 5-amino-2,3-dimethylbenzoate
• Synonyms: methyl 5-amino-2,3-dimethylbenzoate

Database IDs

• MDL Number: MFCD17270776
• PubChem SID: 164320861
• PubChem CID: 47002869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.168597
• LogD (pH = 7.4): 2.174563
• Log P: 2.1746397
• Molar Refractivity: 52.8661 cm^3
• Polarizability: 19.416454 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%