(1,2,3-13C3)prop-2-en-1-(15N)amine hydrochloride

• ChemBase ID: 135750
• Molecular Formular: C3H8ClN
• Molecular Mass: 97.52669341
• Monoisotopic Mass: 97.04162635
• SMILES: [13CH2]=[13CH][13CH2][15NH2].Cl
• Canonical SMILES: [15NH2][13CH2][13CH]=[13CH2].Cl
• InChI: InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H/i1+1,2+1,3+1,4+1
• InChIKey: MLGWTHRHHANFCC-UJNKEPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-en-1-(^1^5N)amine hydrochloride
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-en-1-(^1^5N)amine hydrochloride
• Synonyms: 3-Aminopropene-13C3,15N hydrochloride; Allyl-13C3-amine-15N hydrochloride; 3-氨基丙烯-13C3,15N 盐酸盐; 烯丙基-13C3-胺-15N 盐酸盐

Database IDs

• CAS Number: 1262769-97-0
• MDL Number: MFCD12546057
• PubChem SID: 162230023
• PubChem CID: 71309403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8962486
• LogD (pH = 7.4): -2.0909507
• Log P: 0.10579096
• Molar Refractivity: 19.0815 cm^3
• Polarizability: 7.571886 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 97.48 by atom % calculation
• Linear Formula: 13CH213CH13CH215NH2·HCl

DETAILS

Sigma Aldrich - 707287

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.