2-amino-3-(quinolin-2-yl)propanoic acid

• ChemBase ID: 152078
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1ccc2c(c1)ccc(n2)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1ccc2c(n1)cccc2)N
• InChI: InChI=1S/C12H12N2O2/c13-10(12(15)16)7-9-6-5-8-3-1-2-4-11(8)14-9/h1-6,10H,7,13H2,(H,15,16)
• InChIKey: CRSSRGSNAKKNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(quinolin-2-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(quinolin-2-yl)propanoic acid
• Synonyms: 3-(2-Quinolyl)-DL-alanine; 3-(2-喹啉基)-DL-丙氨酸

Database IDs

• CAS Number: 123761-12-6
• MDL Number: MFCD03095482
• Beilstein Number: 179632
• PubChem SID: 24877683; 162246223
• PubChem CID: 4587030

CALCULATED PROPERTIES

• Acid pKa: 1.6617646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9986448
• LogD (pH = 7.4): -1.0021442
• Log P: -0.9975807
• Molar Refractivity: 58.4598 cm^3
• Polarizability: 24.507055 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H12N2O2

DETAILS

Sigma Aldrich - 52949

Packaging
1 g in poly bottle