1-(2H5)phenyl(2H6)propan-2-amine

• ChemBase ID: 156420
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1ccc(cc1)CC(C)N
• Canonical SMILES: CC(Cc1ccccc1)N
• InChI: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
• InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)phenyl(^2H₆)propan-2-amine
• IUPAC Traditional name: 1-(^2H₅)phenyl(^2H₆)propan-2-amine
• Synonyms: DL-1-Phenyl-d5-2-aminopropane-1,1,2,3,3,3-d6 solution; DL-Amphetamine-d11 solution; DL-1-苯基-d5-2-氨基丙烷-1,1,2,3,3,3-d6 溶液; DL-安非他明-d11 溶液

Database IDs

• CAS Number: 66432-30-2
• MDL Number: MFCD00798463
• PubChem SID: 162250558
• PubChem CID: 3056364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2147744
• LogD (pH = 7.4): -0.67093694
• Log P: 1.8042505
• Molar Refractivity: 43.7052 cm^3
• Polarizability: 17.47133 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol; 100 μg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 99 atom % D
• Linear Formula: C6D5CD2CD(NH2)CD3