methyl 3-amino-2-methoxy-5-methylbenzoate hydrochloride

• ChemBase ID: 50782
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1(c(c(cc(c1)C)N)OC)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(C)cc(c1OC)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-6-4-7(10(12)14-3)9(13-2)8(11)5-6;/h4-5H,11H2,1-3H3;1H
• InChIKey: FERUJRZGLWCPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-methoxy-5-methylbenzoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-methoxy-5-methylbenzoate hydrochloride
• Synonyms: Methyl 3-amino-2-methoxy-5-methylbenzoate hydrochloride

Database IDs

• MDL Number: MFCD14560551
• PubChem SID: 162055545
• PubChem CID: 50853293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5009882
• LogD (pH = 7.4): 1.5035146
• Log P: 1.503547
• Molar Refractivity: 54.2881 cm^3
• Polarizability: 20.19054 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 211 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%