(2H3)amine; ethan(2H)oic acid

• ChemBase ID: 139721
• Molecular Formular: C2H7NO2
• Molecular Mass: 77.08248
• Monoisotopic Mass: 77.04767847
• SMILES: N.OC(=O)C
• Canonical SMILES: CC(=O)O.N
• InChI: InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3
• InChIKey: USFZMSVCRYTOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)amine; ethan(^2H)oic acid
• IUPAC Traditional name: (^2H₃)amine; ethan(^2H)oic acid
• Synonyms: Ammonium-d4 acetate; 乙酸铵-d4

Database IDs

• MDL Number: MFCD00190377
• PubChem SID: 162233969; 24882133
• PubChem CID: 71310296

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.255282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C (dec.)(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 81.03 by atom % calculation
• Linear Formula: ND4CO2CH3

DETAILS

Sigma Aldrich - 613991

Packaging
10 g 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.