3-amino(3-14C)propanoic acid

• ChemBase ID: 131889
• Molecular Formular: C3H7NO2
• Molecular Mass: 91.08572199
• Monoisotopic Mass: 91.05092046
• SMILES: C([14CH2]N)C(=O)O
• Canonical SMILES: N[14CH2]CC(=O)O
• InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/i2+2
• InChIKey: UCMIRNVEIXFBKS-HQMMCQRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino(3-^1^4C)propanoic acid
• IUPAC Traditional name: 3-amino(3-^1^4C)propanoic acid
• Synonyms: β-Alanine-β-14C

Database IDs

• CAS Number: 14405-06-2
• MDL Number: MFCD00078854
• PubChem SID: 24890435; 162226166
• PubChem CID: 71308486

CALCULATED PROPERTIES

• Acid pKa: 4.0843987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1865036
• LogD (pH = 7.4): -3.173632
• Log P: -3.1735895
• Molar Refractivity: 20.7028 cm^3
• Polarizability: 8.358352 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: -
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 40-60 mCi per mmol

DETAILS

Sigma Aldrich - A0562

包装
Combi-vial
Physical form
Aqueous solution containing 2% ethanol