(2S,6S)-2,6-diamino(1,2,3,4,5,6,7-13C7)heptanedioic acid

• ChemBase ID: 136562
• Molecular Formular: C7H14N2O4
• Molecular Mass: 199.13246166
• Monoisotopic Mass: 199.11291059
• SMILES: [13CH2]([13CH2][13C@@H]([13C](=O)O)[15NH2])[13CH2][13C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2]
• InChI: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: GMKMEZVLHJARHF-XEWADIPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-2,6-diamino(1,2,3,4,5,6,7-^1^3C₇)heptanedioic acid
• IUPAC Traditional name: (2S,6S)-2,6-diamino(1,2,3,4,5,6,7-^1^3C₇)heptanedioic acid
• Synonyms: (2S,6S)-2,6-Diaminoheptanedioic acid-13C7,15N2; L,L-α,ε-Diaminopimelic acid-13C7,15N2

Database IDs

• MDL Number: MFCD20257123
• PubChem SID: 162230832
• PubChem CID: 71309919

CALCULATED PROPERTIES

• Acid pKa: 1.847075
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.5455008
• LogD (pH = 7.4): -5.5511074
• Log P: -5.545368
• Molar Refractivity: 43.6394 cm^3
• Polarizability: 17.83188 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~295 °C(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 199.02 by atom % calculation
• Empirical Formula (Hill Notation): 13C7H1415N2O4

DETAILS

Sigma Aldrich - 699667

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.