3-{[(carboxymethyl)amino]methyl}-4-hydroxybenzoic acid

• ChemBase ID: 147289
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1cc(c(cc1C(=O)O)CNCC(=O)O)O
• Canonical SMILES: OC(=O)CNCc1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C10H11NO5/c12-8-2-1-6(10(15)16)3-7(8)4-11-5-9(13)14/h1-3,11-12H,4-5H2,(H,13,14)(H,15,16)
• InChIKey: ZASGCNOMAYYQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(carboxymethyl)amino]methyl}-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-{[(carboxymethyl)amino]methyl}-4-hydroxybenzoic acid
• Synonyms: 3-(Carboxymethylaminomethyl)-4-hydroxybenzoic acid; 3-(羧基甲基氨基甲基)-4-羟基苯甲酸

Database IDs

• CAS Number: 55739-39-4
• MDL Number: MFCD00134358
• PubChem SID: 162241479; 24863116
• PubChem CID: 4989777

CALCULATED PROPERTIES

• Acid pKa: 0.9667975
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.528179
• LogD (pH = 7.4): -5.243972
• Log P: -2.144542
• Molar Refractivity: 54.6277 cm^3
• Polarizability: 20.94107 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Linear Formula: HO2CCH2NHCH2C6H3(OH)CO2H

DETAILS

Sigma Aldrich - 371580

Packaging
1 g in glass bottle