methyl 2-amino-5-ethylbenzoate

• ChemBase ID: 275665
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)OC)c(ccc(c1)CC)N
• Canonical SMILES: COC(=O)c1cc(CC)ccc1N
• InChI: InChI=1S/C10H13NO2/c1-3-7-4-5-9(11)8(6-7)10(12)13-2/h4-6H,3,11H2,1-2H3
• InChIKey: ZJDZGWIALYBAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-ethylbenzoate
• IUPAC Traditional name: methyl 2-amino-5-ethylbenzoate
• Synonyms: methyl 2-amino-5-ethylbenzoate

Database IDs

• MDL Number: MFCD12159806
• PubChem SID: 164331575
• PubChem CID: 14209969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7553592
• LogD (pH = 7.4): 2.7557814
• Log P: 2.755787
• Molar Refractivity: 52.4259 cm^3
• Polarizability: 19.492334 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%