methyl 3-amino-2-hydroxy-5-methylbenzoate

• ChemBase ID: 50778
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c(cc(c1)C)N)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)cc(c1O)N
• InChI: InChI=1S/C9H11NO3/c1-5-3-6(9(12)13-2)8(11)7(10)4-5/h3-4,11H,10H2,1-2H3
• InChIKey: BYDBTYDCQJZXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-hydroxy-5-methylbenzoate
• IUPAC Traditional name: methyl 3-amino-2-hydroxy-5-methylbenzoate
• Synonyms: Methyl 3-amino-2-hydroxy-5-methylbenzenecarboxylate; 2-Amino-6-(methoxycarbonyl)-4-methylphenol; Methyl 3-amino-2-hydroxy-5-methylbenzoate 95+%

Database IDs

• CAS Number: 70978-07-3
• MDL Number: MFCD14560550
• PubChem SID: 162055541
• PubChem CID: 12571289

CALCULATED PROPERTIES

• Acid pKa: 10.93022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.004537
• LogD (pH = 7.4): 2.0074856
• Log P: 2.007653
• Molar Refractivity: 49.8058 cm^3
• Polarizability: 18.288128 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%