2,4-diaminobutanoic acid dihydrochloride

• ChemBase ID: 85200
• Molecular Formular: C4H12Cl2N2O2
• Molecular Mass: 191.05628
• Monoisotopic Mass: 190.02758299
• SMILES: NCCC(N)C(=O)O.Cl.Cl
• Canonical SMILES: NCCC(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
• InChIKey: CKAAWCHIBBNLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diaminobutanoic acid dihydrochloride
• IUPAC Traditional name: l-2,4-diaminobutyric acid dihydrochloride
• Synonyms: DL-2,4-DIAMINOBUTYRIC ACID DIHYDROCHLORIDE; 2,4-Diaminobutyric acid dihydrochloride; H-DL-DAB-OH.2HCl; 2,4-Diaminobutanoic acid dihydrochloride; DL-2,4-Diaminobutyric acid dihydrochloride; DL-2,4-二氨丁酸.二盐酸盐; DL-2,4-二氨基丁酸 二盐酸盐

Database IDs

• CAS Number: 65427-54-5
• EC Number: 265-774-6
• MDL Number: MFCD00012910
• Beilstein Number: 4708499
• PubChem SID: 24893779; 162072316
• PubChem CID: 2724329

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

• Solubility: H2O: soluble50 mg/mL, clear
• Melting Point: 197 °C (dec.)(lit.); 197°C; ca 198°C dec.

Safety Information

• Storage Warning: Hygroscopic; Irritant/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: puriss.
• Linear Formula: NH2CH2CH2CH(NH2)COOH · 2HCl

DETAILS

MP Biomedicals - 05209134

MP Biomedicals Rare Chemical collection