methyl 3-amino-4-methoxybenzoate

• ChemBase ID: 86938
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O=C(c1ccc(c(c1)N)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C9H11NO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,10H2,1-2H3
• InChIKey: QVDWKLDUBSJEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4-methoxybenzoate
• Synonyms: Methyl 3-amino-4-methoxybenzoate 98%; 3-Amino-4-methoxybenzoic acid methyl ester; methyl 3-amino-4-methoxybenzoate; Methyl 3-amino-4-methoxybenzoate; 3-氨基-4-甲氧基 苯甲酸甲酯; 3-氨基-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 24812-90-6
• MDL Number: MFCD00017196
• Beilstein Number: 2968002
• PubChem SID: 162074054
• PubChem CID: 2734814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98913026
• LogD (pH = 7.4): 0.990113
• Log P: 0.99012554
• Molar Refractivity: 49.2469 cm^3
• Polarizability: 18.429356 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-87 °C; 84-86°C; 84-86°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11NO3

DETAILS

Sigma Aldrich - 683736

Packaging
5, 25 g in glass bottle