2-amino-3-(quinolin-4-yl)propanoic acid dihydrate dihydrochloride

• ChemBase ID: 152564
• Molecular Formular: C12H18Cl2N2O4
• Molecular Mass: 325.18832
• Monoisotopic Mass: 324.06436243
• SMILES: c1ccc2c(c1)c(ccn2)CC(C(=O)O)N.O.O.Cl.Cl
• Canonical SMILES: OC(=O)C(Cc1ccnc2c1cccc2)N.O.O.Cl.Cl
• InChI: InChI=1S/C12H12N2O2.2ClH.2H2O/c13-10(12(15)16)7-8-5-6-14-11-4-2-1-3-9(8)11;;;;/h1-6,10H,7,13H2,(H,15,16);2*1H;2*1H2
• InChIKey: RXCRMUQUBPESMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(quinolin-4-yl)propanoic acid dihydrate dihydrochloride
• IUPAC Traditional name: 2-amino-3-(quinolin-4-yl)propanoic acid dihydrate dihydrochloride
• Synonyms: 3-(4-Quinolyl)-DL-alanine dihydrochloride dihydrate; 3-(4-喹啉基)-DL-丙氨酸 二盐酸盐 二水合物

Database IDs

• MDL Number: MFCD03453212
• Beilstein Number: 3736980
• PubChem SID: 24855664; 162246709
• PubChem CID: 71311560

CALCULATED PROPERTIES

• Acid pKa: 2.2458289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0565362
• LogD (pH = 7.4): -1.0313702
• Log P: -1.0294155
• Molar Refractivity: 59.0376 cm^3
• Polarizability: 24.50681 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H12N2O2 · 2HCl · 2H2O

DETAILS

Sigma Aldrich - 25886

Packaging
500 mg in poly bottle