3-(7-chloro-2-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)propanoic acid

• ChemBase ID: 145548
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c1cc2c(cc1Cl)N(C(=O)CN2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CNc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H11ClN2O3/c12-7-1-2-8-9(5-7)14(4-3-11(16)17)10(15)6-13-8/h1-2,5,13H,3-4,6H2,(H,16,17)
• InChIKey: NQQAASICWNSKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(7-chloro-2-oxo-3,4-dihydroquinoxalin-1-yl)propanoic acid
• Synonyms: 6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propanoic acid; 6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propionic acid; 6-氯-2,3-二氢-3-氧代-4H-1,4-苯并噁嗪-4-丙酸

Database IDs

• CAS Number: 351003-03-7
• MDL Number: MFCD03093932
• PubChem SID: 162239753; 24878093
• PubChem CID: 16216986

CALCULATED PROPERTIES

• Acid pKa: 3.9451191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99818337
• LogD (pH = 7.4): -2.6237795
• Log P: 0.56817013
• Molar Refractivity: 63.2604 cm^3
• Polarizability: 23.634104 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10ClNO4

DETAILS

Sigma Aldrich - 535613

Packaging
1 g in glass bottle