4-amino(2,2-2H2)butanoic acid

• ChemBase ID: 139720
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(CCN)C(=O)O
• Canonical SMILES: NCCCC(=O)O
• InChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
• InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(2,2-^2H₂)butanoic acid
• IUPAC Traditional name: 4-amino(2,2-^2H₂)butanoic acid
• Synonyms: GABA-d2; 4-Aminobutyric acid-2,2-d2; 4-氨基丁酸-2,2-d2

Database IDs

• CAS Number: 67910-98-9
• MDL Number: MFCD00084111
• PubChem SID: 162233968
• PubChem CID: 57685050

CALCULATED PROPERTIES

• Acid pKa: 4.52785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.92044
• LogD (pH = 7.4): -2.8853252
• Log P: -2.885677
• Molar Refractivity: 25.4578 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C (dec.)(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 105.09 by atom % calculation
• Linear Formula: H2N(CH2)2CD2CO2H

DETAILS

Sigma Aldrich - 617458

Packaging
250 mg in glass bottle
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.