(1R)-4-amino-1-carboxybutan-1-aminium chloride

• ChemBase ID: 301871
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 168.62192
• Monoisotopic Mass: 168.06655535
• SMILES: C(C[C@H](C(=O)O)[NH3+])CN.[Cl-]
• Canonical SMILES: NCCC[C@@H]([NH3+])C(=O)O.[Cl-]
• InChI: InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1
• InChIKey: GGTYBZJRPHEQDG-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4-amino-1-carboxybutan-1-aminium chloride
• IUPAC Traditional name: (1R)-4-amino-1-carboxybutan-1-aminium chloride
• Synonyms: (R)-(-)-2,5-Diaminopentanoic acid hydrochloride; H-D-Orn-OH.HCl; D-Ornithine hydrochloride; D-鸟氨酸.盐酸盐

Database IDs

• CAS Number: 16682-12-5
• EC Number: 240-729-3
• MDL Number: MFCD00012917
• Beilstein Number: 4153339

CALCULATED PROPERTIES

• Acid pKa: 2.6664226
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.399376
• LogD (pH = 7.4): -5.4160175
• Log P: -3.6582875
• Molar Refractivity: 44.5013 cm^3
• Polarizability: 13.483944 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237°C dec.
• Optical Rotation: -23 (c=5 in 5N HCl)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%