(1,6-13C2)hexane-1,6-diamine

• ChemBase ID: 136777
• Molecular Formular: C6H16N2
• Molecular Mass: 118.18994968
• Monoisotopic Mass: 118.1380582
• SMILES: C(CC[13CH2]N)C[13CH2]N
• Canonical SMILES: N[13CH2]CCCC[13CH2]N
• InChI: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/i5+1,6+1
• InChIKey: NAQMVNRVTILPCV-MPOCSFTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,6-^1^3C₂)hexane-1,6-diamine
• IUPAC Traditional name: (1,6-^1^3C₂)hexane-1,6-diamine
• Synonyms: 1,6-Hexanediamine-1,6-13C2; Hexamethylenediamine-1,6-13C2; 1,6-Diaminohexane-1,6-13C2; 1,6-己烷二胺-1,6-13C2; 六亚甲基二胺-1,6-13C2; 1,6-二氨基己烷-1,6-13C2

Database IDs

• CAS Number: 286012-98-4
• MDL Number: MFCD00083985
• PubChem SID: 24872639; 162231046
• PubChem CID: 16213506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.003959
• LogD (pH = 7.4): -5.1644053
• Log P: 0.044017065
• Molar Refractivity: 36.5806 cm^3
• Polarizability: 14.858968 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45 °C(lit.)
• Boiling Point: 204-205 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.905 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2280
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34-37
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2280 8/PG 3

Pharmacology Properties

• Gene Information: rat ... Ppm1a(24666)

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 118.18 by atom % calculation
• Linear Formula: H2N13CH2(CH2)413CH2NH2

DETAILS

Sigma Aldrich - 491160

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.