4-(3-carboxypropanamido)benzoic acid

• ChemBase ID: 152999
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1cc(ccc1C(=O)O)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: IOKXKKSBNJCKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxypropanamido)benzoic acid
• IUPAC Traditional name: 4-(3-carboxypropanamido)benzoic acid
• Synonyms: N-(4-Carboxyphenyl)succinamic acid; N-(4-羰苯基)丁二酸

Database IDs

• CAS Number: 76475-62-2
• MDL Number: MFCD00029834; MFCD00020530
• Beilstein Number: 3355574
• PubChem SID: 162247140; 24879520
• PubChem CID: 765581

CALCULATED PROPERTIES

• Acid pKa: 3.6405978
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3679585
• LogD (pH = 7.4): -5.6303253
• Log P: 0.6934018
• Molar Refractivity: 59.0705 cm^3
• Polarizability: 21.870068 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-236 °C(lit.); ca 290°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... BCHE(590)

Product Information

• Purity: 96%; 99%
• Empirical Formula (Hill Notation): C11H11NO5

DETAILS

Sigma Aldrich - 556114

Packaging
1 g in glass bottle