2-amino-3-(14C)methyl(1,3,4-14C3)butanoic acid

• ChemBase ID: 132043
• Molecular Formular: C5H11NO2
• Molecular Mass: 125.11650796
• Monoisotopic Mass: 125.09194655
• SMILES: [14CH3][14CH]([14CH3])C([14C](=O)O)N
• Canonical SMILES: NC([14C](=O)O)[14CH]([14CH3])[14CH3]
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/i1+2,2+2,3+2,5+2
• InChIKey: KZSNJWFQEVHDMF-PPOBEXGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(^1^4C)methyl(1,3,4-^1^4C₃)butanoic acid
• IUPAC Traditional name: 2-amino-3-(^1^4C)methyl(1,3,4-^1^4C₃)butanoic acid
• Synonyms: (S)-(+)-Valine-UL-14C; L-Valine-UL-14C hydrochloride

Database IDs

• CAS Number: 921-10-8
• MDL Number: MFCD00069579
• PubChem SID: 24900769; 162226320
• PubChem CID: 16220099

CALCULATED PROPERTIES

• Acid pKa: 2.7172735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9534721
• LogD (pH = 7.4): -1.9554411
• Log P: -1.9531364
• Molar Refractivity: 29.4929 cm^3
• Polarizability: 12.004493 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

Safety Information

• European Hazard Symbols: R; Irritant (Xi)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 200-300 mCi per mmol

DETAILS

Sigma Aldrich - V8004

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