5-amino-4-oxo(1,2,3,4,5-13C5)pentanoic acid hydrochloride

• ChemBase ID: 134866
• Molecular Formular: C5H10ClNO3
• Molecular Mass: 173.54748309
• Monoisotopic Mass: 173.04872995
• SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)[13CH2][15NH2].Cl
• Canonical SMILES: [15NH2][13CH2][13C](=O)[13CH2][13CH2][13C](=O)O.Cl
• InChI: InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ZLHFONARZHCSET-BVNCJLROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-oxo(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• IUPAC Traditional name: 5-amino-4-oxo(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• Synonyms: 5-Aminolevulinic acid-13C5, 15N hydrochloride; 5-氨基酮戊酸-13C5, 15N 盐酸盐

Database IDs

• MDL Number: MFCD15144815
• PubChem SID: 162229142
• PubChem CID: 71308950

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.3702924
• Log P: -3.2526455
• Molar Refractivity: 30.4478 cm^3
• Polarizability: 12.14889 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0531516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2572048

PROPERTIES

Physical Property

• Melting Point: 156 °C (dec.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 173.48 by atom % calculation
• Linear Formula: H215N13CH213CO(13CH2)213CO2H · HCl

DETAILS

Sigma Aldrich - 711187

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.