2-amino-3-(14C)methyl(1,2,3,4,5-14C5)pentanoic acid

• ChemBase ID: 130899
• Molecular Formular: C6H13NO2
• Molecular Mass: 143.12817193
• Monoisotopic Mass: 143.1140806
• SMILES: [14CH3][14CH2][14CH]([14CH3])[14CH]([14C](=O)O)N
• Canonical SMILES: [14CH3][14CH2][14CH]([14CH]([14C](=O)O)N)[14CH3]
• InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i1+2,2+2,3+2,4+2,5+2,6+2
• InChIKey: AGPKZVBTJJNPAG-YROCTSJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(^1^4C)methyl(1,2,3,4,5-^1^4C₅)pentanoic acid
• IUPAC Traditional name: 2-amino-3-(^1^4C)methyl(1,2,3,4,5-^1^4C₅)pentanoic acid
• Synonyms: (2S,3S)-(+)-2-Amino-3-methylpentanoic-ul-14C acid; L-Isoleucine-UL-14C hydrochloride

Database IDs

• CAS Number: 18875-42-8
• MDL Number: MFCD00069580
• PubChem SID: 24896035; 162225177
• PubChem CID: 16219515

CALCULATED PROPERTIES

• Acid pKa: 2.7913082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5088165
• LogD (pH = 7.4): -1.5107228
• Log P: -1.5084066
• Molar Refractivity: 34.0939 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: -
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 240-360 mCi per mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - I3388

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