bis((2R)-1-phenylpropan-2-amine); sulfuric acid

• ChemBase ID: 130662
• Molecular Formular: C18H28N2O4S
• Molecular Mass: 368.49092
• Monoisotopic Mass: 368.17697839
• SMILES: C[C@H](Cc1ccccc1)N.C[C@H](Cc1ccccc1)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.C[C@H](Cc1ccccc1)N.C[C@H](Cc1ccccc1)N
• InChI: InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m11./s1
• InChIKey: PYHRZPFZZDCOPH-GGTCEIRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2R)-1-phenylpropan-2-amine); sulfuric acid
• IUPAC Traditional name: bis((-)-amphetamine); sulfuric acid
• Synonyms: D-Amphetamine-d3 sulfate salt; D-Amphetamine-d3 sulfate salt solution; (S)-1-苯基-2-氨基丙烷-3,3,3-d3; D-安非他明-d3 硫酸盐; D-安非他明-d3 硫酸盐 溶液

Database IDs

• CAS Number: 119039-59-7
• EC Number: 200-659-6
• MDL Number: MFCD00078835
• PubChem SID: 162224940; 24891185; 24890469
• PubChem CID: 16218838

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Highly toxic (T+)
• UN Number: 1230; 2811
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 63-26/27/28
• Safety Statements: 22-36-45; 7-16-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H361; H301-H311-H331-H370
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310; P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 2811 6.1/PG 2
• Drug Control: Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschlandregulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 μg/mL±5% in methanol
• Isotopic Purity: 98 atom % D

DETAILS

Sigma Aldrich - A7180

Quality
Concentrations are based on the equivalent of anhydrous free acid/base, corrected for salt form and water content.