methyl 2-amino-5-ethylbenzoate hydrochloride

• ChemBase ID: 265827
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1(C(=O)OC)c(ccc(c1)CC)N.Cl
• Canonical SMILES: COC(=O)c1cc(CC)ccc1N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-3-7-4-5-9(11)8(6-7)10(12)13-2;/h4-6H,3,11H2,1-2H3;1H
• InChIKey: HOHUXVNJYRYLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705861
• PubChem SID: 164321737
• PubChem CID: 47002528

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: 153 - 155°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%