1-phenylpropan-2-amine

• ChemBase ID: 125849
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: NC(C)Cc1ccccc1
• 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-phenylpropan-2-amine
• IUPAC Traditional name: adderall
• Synonyms: DL-Amphetamine solution; alpha-methylbenzeneethanamine; alpha-methylphenethylamine; beta-phenyl-isopropylamine; Amphetamine; DL-安非他明 溶液

Database IDs

• CAS Number: 300-62-9
• MDL Number: MFCD00056185
• PubChem SID: 24882028; 162220194
• PubChem CID: 3007
• CHEBI ID: 2679
• ATC CODE: N06BA01
• CHEMBL: 405
• Chemspider ID: 13852819
• DrugBank ID: DB00182
• KEGG ID: D07445
• Unique Ingredient Identifier: CK833KGX7E
• Wikipedia Title: Amphetamine

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: 17.364613 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 50–100 mg/mL (16C°) in water
• Boiling Point: 203°C
• Flash Point: 11 °C; 51.8 °F

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
• 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Drug Control: kontrollierte Droge in Deutschlandregulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Pharmacology Properties

• Admin Routes: Oral, intravenous, vaporization, insufflation, rectal, sublingual
• Bioavailability: nasal 75%; rectal 95–99%; intravenous 100%
• Excretion: Renal; significant portion unaltered
• Half Life: 12h average for d-isomer, 13h for l-isomer
• Metabolism: Hepatic (CYP2D6)
• Protein Bound: 15–40%
• Legal Status: Class B (UK); Rx-only; Schedule 8 (Australia); Schedule I (Canada); Schedule II (US)
• Pregnancy Category: f (US)
• Gene Information: rat ... Htr2a(29595), Htr2c(25187), Maoa(29253), Oprs1(29336)

Product Information

• Concentration: 1 mg/mL in methanol
• Grade: drug standard
• Empirical Formula (Hill Notation): C9H13N