2,4-diamino(3,3,4,4-2H4)butanoic acid dihydrochloride

• ChemBase ID: 135739
• Molecular Formular: C4H12Cl2N2O2
• Molecular Mass: 191.05628
• Monoisotopic Mass: 190.02758299
• SMILES: C(C(C(=O)O)N)CN.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-diamino(3,3,4,4-^2H₄)butanoic acid dihydrochloride
• IUPAC Traditional name: 2,4-diamino(3,3,4,4-^2H₄)butanoic acid dihydrochloride
• Synonyms: DL-2,4-Diaminobutanoic-3,3,4,4-d4 acid dihydrochloride; DL-2,4-Diaminobutyric-3,3,4,4-d4 acid dihydrochloride; DL-2,4-二氨基正丁酸-3,3,4,4-d4 二盐酸盐; DL-2,4-二氨基丁酸-3,3,4,4-d4 二盐酸盐

Database IDs

• CAS Number: 1219346-22-1
• MDL Number: MFCD12546032
• PubChem SID: 162230012
• PubChem CID: 71309400

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: 197 °C (dec.)
• Mass Shift: M+4

Safety Information

• 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
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 195.01 by atom % calculation
• Linear Formula: NH2CD2CD2CH(NH2)COOH .2HCl

DETAILS

Sigma Aldrich - 704180

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.