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

• ChemBase ID: 136195
• Molecular Formular: C3H7N
• Molecular Mass: 61.06575341
• Monoisotopic Mass: 61.06494864
• SMILES: [13CH2]=[13CH][13CH2][15NH2]
• Canonical SMILES: [15NH2][13CH2][13CH]=[13CH2]
• InChI: InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2/i1+1,2+1,3+1,4+1
• InChIKey: VVJKKWFAADXIJK-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3-^1^3C₃)prop-2-en-1-(^1^5N)amine
• IUPAC Traditional name: (1,2,3-^1^3C₃)prop-2-en-1-(^1^5N)amine
• Synonyms: 2-Propen-13C3-1-ylamine-15N; 3-Amino-15N-1-propene-13C3; Allyl-13C3-amine-15N; 2-丙烯-13C3-1-基胺-15N; 3-氨基-15N-1-丙烯-13C3; 烯丙基-13C3-胺-15N

Database IDs

• CAS Number: 1173019-38-9
• MDL Number: MFCD12546051
• PubChem SID: 162230466
• PubChem CID: 71309404

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

• Boiling Point: 53 °C
• Flash Point: -20.2 °F; -29 °C
• Density: 0.813 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 2334
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-23/24/25-51/53
• Safety Statements: 9-16-24/25-45-61
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P311
• RID/ADR: UN 2334 6.1/PG 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 61.02 by atom % calculation
• Linear Formula: H213C=13CH13CH215NH2

DETAILS

Sigma Aldrich - 706698

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.