(2S)-2-[(phenylcarbamoyl)oxy]propanoic acid

• ChemBase ID: 148637
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C[C@@H](C(=O)O)OC(=O)Nc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)OC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H11NO4/c1-7(9(12)13)15-10(14)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: HYIHYWQSOXTJFS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(phenylcarbamoyl)oxy]propanoic acid
• IUPAC Traditional name: (2S)-2-[(phenylcarbamoyl)oxy]propanoic acid
• Synonyms: (S)-PACOPA; (S)-(-)-2-(Phenylcarbamoyloxy)propionic acid; (S)-(-)-Carbamalactic acid; (S)-(-)-2-(Phenylaminocarbonyloxy)propionic acid; (S)-(-)-2-(苯氨基甲酰氧基)丙酸; (S)-(-)-2-[(苯氨基)羧氧基]丙酸; (S)-(-)-2-[丙氨基羰酰氧基]丙酸; (S)-(-)-2-(苯氨基)羧氧基丙酸

Database IDs

• CAS Number: 102936-05-0
• MDL Number: MFCD00063138
• Beilstein Number: 5029940
• PubChem SID: 162242812; 24859724
• PubChem CID: 736218

CALCULATED PROPERTIES

• Acid pKa: 3.6332824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.01375438
• LogD (pH = 7.4): -1.4541396
• Log P: 1.8769948
• Molar Refractivity: 53.1231 cm^3
• Polarizability: 20.166164 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 °C (dec.)(lit.); ca 145°C dec.
• Optical Rotation: [α]25/D -14.2°, c = 1 in ethanol

Safety Information

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

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5NHCO2CH(CH3)CO2H

DETAILS

Sigma Aldrich - 328243

包装
5 g in glass bottle