(2S)-2-amino(1,2,3,4-14C4)butanedioic acid

• ChemBase ID: 131187
• Molecular Formular: C4H7NO4
• Molecular Mass: 141.07284796
• Monoisotopic Mass: 141.05047567
• SMILES: [14CH2]([14C@@H]([14C](=O)O)N)[14C](=O)O
• Canonical SMILES: O[14C](=O)[14CH2][14C@@H]([14C](=O)O)N
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1+2,2+2,3+2,4+2
• InChIKey: CKLJMWTZIZZHCS-BGTGBAJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1,2,3,4-^1^4C₄)butanedioic acid
• IUPAC Traditional name: (2S)-2-amino(1,2,3,4-^1^4C₄)butanedioic acid
• Synonyms: L-Aspartic acid-UL-14C

Database IDs

• CAS Number: 52526-39-3
• MDL Number: MFCD00055776
• PubChem SID: 162225465; 24891249
• PubChem CID: 12308671

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 26.5327 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.7025436
• H Acceptors: 5

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: R; Irritant (Xi)
• UN Number: 2910
• German water hazard class: -
• 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: 120-240 mCi per mmol

DETAILS

Sigma Aldrich - A7553

包装
serum bottle
Physical form
Aqueous solution containing 2% ethanol