bis[2-chloro(1,2-13C2)ethyl]amine hydrochloride

• ChemBase ID: 135069
• Molecular Formular: C4H10Cl3N
• Molecular Mass: 182.45851935
• Monoisotopic Mass: 181.00130172
• SMILES: [13CH2]([13CH2]Cl)N[13CH2][13CH2]Cl.Cl
• Canonical SMILES: Cl[13CH2][13CH2]N[13CH2][13CH2]Cl.Cl
• InChI: InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H/i1+1,2+1,3+1,4+1
• InChIKey: YMDZDFSUDFLGMX-UJNKEPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-chloro(1,2-^1^3C₂)ethyl]amine hydrochloride
• IUPAC Traditional name: bis[2-chloro(1,2-^1^3C₂)ethyl]amine hydrochloride
• Synonyms: Bis(2-chloroethyl)-13C4-amine hydrochloride; 双(2-氯乙基)-13C4-胺 盐酸盐

Database IDs

• MDL Number: MFCD04118196
• PubChem SID: 162229344
• PubChem CID: 71309058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.464124
• LogD (pH = 7.4): 0.26379073
• Log P: 1.1361012
• Molar Refractivity: 33.38 cm^3
• Polarizability: 13.3214035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214 °C(lit.)
• Mass Shift: M+4

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 182.43 by atom % calculation
• Linear Formula: (Cl13CH213CH2)2NH · HCl

DETAILS

Sigma Aldrich - 606324

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.