methyl 2-(3-amino-4-methoxyphenyl)acetate

• ChemBase ID: 42816
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(ccc(c1)CC(=O)OC)OC)N
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)N)OC
• InChI: InChI=1S/C10H13NO3/c1-13-9-4-3-7(5-8(9)11)6-10(12)14-2/h3-5H,6,11H2,1-2H3
• InChIKey: IBWJSXYAZPBWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-4-methoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-amino-4-methoxyphenyl)acetate
• Synonyms: Methyl 2-(3-amino-4-methoxyphenyl)acetate

Database IDs

• CAS Number: 63304-82-5
• MDL Number: MFCD12025417
• PubChem SID: 162047579
• PubChem CID: 22988287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7510456
• LogD (pH = 7.4): 0.7700432
• Log P: 0.770291
• Molar Refractivity: 53.2983 cm^3
• Polarizability: 20.288616 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C @ 0.3 mBar; 140°C/0.3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%