(1S)-1-carboxypropane-1,3-bis(aminium) dichloride

• ChemBase ID: 302173
• Molecular Formular: C4H12Cl2N2O2
• Molecular Mass: 191.05628
• Monoisotopic Mass: 190.02758299
• SMILES: C(C[NH3+])[C@@H](C(=O)O)[NH3+].[Cl-].[Cl-]
• Canonical SMILES: [NH3+]CC[C@@H](C(=O)O)[NH3+].[Cl-].[Cl-]
• InChI: InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/t3-;;/m0../s1
• InChIKey: CKAAWCHIBBNLOJ-QTNFYWBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-carboxypropane-1,3-bis(aminium) dichloride
• IUPAC Traditional name: (1S)-1-carboxypropane-1,3-bis(aminium) dichloride
• Synonyms: H-Dab-OH.2HCl; L-2,4-Diaminobutyric acid dihydrochloride; L-2,4-二氨基丁酸二盐酸盐

Database IDs

• CAS Number: 1883-09-6
• EC Number: 217-542-0
• MDL Number: MFCD00064561
• Beilstein Number: 5763078

CALCULATED PROPERTIES

• Acid pKa: 2.5466044
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -6.5032206
• LogD (pH = 7.4): -4.8438435
• Log P: -4.025544
• Molar Refractivity: 51.1495 cm^3
• Polarizability: 11.615536 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 200°C dec.
• Optical Rotation: +18 (c=1 in 5N HCl)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%, may cont. up to ca 10% monohydrochloride

REFERENCES

• Internal standard for amino acid analysis.