methyl 5-amino-2-hydroxybenzoate

• ChemBase ID: 34837
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(C(=O)OC)c(ccc(c1)N)O
• Canonical SMILES: COC(=O)c1cc(N)ccc1O
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,9H2,1H3
• InChIKey: MXUHMQZOATZRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-amino-2-hydroxybenzoate
• Synonyms: Methyl 5-amino-2-hydroxybenzoate; Methyl 5-aminosalicylate; 5-氨基水杨酸甲酯

Database IDs

• CAS Number: 42753-75-3
• MDL Number: MFCD01317557
• PubChem SID: 24882782; 160998144
• PubChem CID: 135127

CALCULATED PROPERTIES

• Acid pKa: 10.575597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4814394
• LogD (pH = 7.4): 1.4937781
• Log P: 1.4942315
• Molar Refractivity: 44.7646 cm^3
• Polarizability: 16.529922 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: VO1683100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 636436

Packaging
1, 5 g in glass bottle