3-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid

• ChemBase ID: 30077
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: N1(c2c(OCC1=O)ccc(c2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)COc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
• InChIKey: REQQIWCFXWGLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)propanoic acid
• Synonyms: 3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid; 6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propionic acid; 6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazine-4-propionic acid; 6-氯-2,3-二氢-3-羰基-4H-1,4-苯并噁嗪-4-丙酸

Database IDs

• CAS Number: 351003-03-7
• MDL Number: MFCD03424566
• PubChem SID: 160993384
• PubChem CID: 2757392

CALCULATED PROPERTIES

• Acid pKa: 3.6124024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94567144
• LogD (pH = 7.4): -2.4009504
• Log P: 0.9377207
• Molar Refractivity: 59.5298 cm^3
• Polarizability: 23.210054 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%