(2S)-2,4-diaminobutanoic acid dihydrochloride

• ChemBase ID: 68217
• Molecular Formular: C4H12Cl2N2O2
• Molecular Mass: 191.05628
• Monoisotopic Mass: 190.02758299
• SMILES: C(=O)([C@H](CCN)N)O.Cl.Cl
• Canonical SMILES: NCC[C@@H](C(=O)O)N.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: (2S)-2,4-diaminobutanoic acid dihydrochloride
• IUPAC Traditional name: 2,4-diaminobutyric acid dihydrochloride
• Synonyms: L-2,4-Diaminobutyric acid dihydrochloride; L-2,4-Diaminobutyric acid hydrochloride; (S)-(+)-2,4-Diaminobutyric acid dihydrochloride; (S)-2,4-Diaminobutanoic acid dihydrochloride; (2S)-2,4-diaminobutanoic acid dihydrochloride; L-2,4-Diaminobutyric acid dihydrochloride; L-2,4-二氨基丁酸 盐酸盐; (S)-(+)-2,4-二氨基丁酸 二盐酸盐; 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
• PubChem SID: 162033949; 24859727; 24854268; 24894206
• PubChem CID: 2724265

CALCULATED PROPERTIES

• Acid pKa: 2.5466044
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.5032206
• LogD (pH = 7.4): -4.8438435
• Log P: -4.025544
• Molar Refractivity: 28.5639 cm^3
• Polarizability: 11.706662 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 °C (dec.)(lit.); 197-200 °C (dec.)
• Optical Rotation: [α]20/D +12°, c = 1 in H2O; [α]20/D +14.5±1.5°, c = 3.67% in H2O
• Hydrophobicity(logP): -3.042

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%; ≥95.0% (AT); ≥98% (TLC); 95%; 95+%; 97%; 98%
• Linear Formula: H2NCH2CH2CH(NH2)CO2H · 2HCl; NH2CH2CH2CH(NH2)COOH · 2HCl

DETAILS

Sigma Aldrich - 237760

Application
Pharmacological tool and potential chiral building block.1

Sigma Aldrich - 32830

Caution
may give off HCl
Other Notes
Internal standard for amino acid analysis1
Packaging
1, 5 g in glass bottle