2-amino-4-methyl(1-13C)pentanoic acid

• ChemBase ID: 138799
• Molecular Formular: C6H13NO2
• Molecular Mass: 132.16557484
• Monoisotopic Mass: 132.0979835
• SMILES: CC(C)CC([13C](=O)O)N
• Canonical SMILES: NC([13C](=O)O)CC(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/i6+1
• InChIKey: ROHFNLRQFUQHCH-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl(1-^1^3C)pentanoic acid
• IUPAC Traditional name: 2-amino-4-methyl(1-^1^3C)pentanoic acid
• Synonyms: DL-Leucine-1-13C; DL-亮氨酸-1-13C

Database IDs

• CAS Number: 82152-65-6
• MDL Number: MFCD00064041
• PubChem SID: 162233050; 24872746
• PubChem CID: 10176156

CALCULATED PROPERTIES

• Acid pKa: 2.787709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.58655
• LogD (pH = 7.4): -1.5889318
• Log P: -1.5861572
• Molar Refractivity: 34.1709 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

• Melting Point: 293-296 °C (subl.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.17 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 492418

Packaging
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.