methyl(1-phenylpropan-2-yl)amine hydrochloride

• ChemBase ID: 131212
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: C(c1ccccc1)C(C)NC.Cl
• Canonical SMILES: CNC(Cc1ccccc1)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H
• InChIKey: TWXDDNPPQUTEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1-phenylpropan-2-yl)amine hydrochloride
• IUPAC Traditional name: (+)-N,α-dimethylphenethylamine hydrochloride
• Synonyms: (±)-Deoxyephedrine-d5 hydrochloride; DL-脱氧麻黄碱-d5; (±)-去氧麻黄碱-d5 盐酸盐

Database IDs

• CAS Number: 60124-81-4
• MDL Number: MFCD00057996
• PubChem SID: 162225490
• PubChem CID: 71308403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9906569
• LogD (pH = 7.4): -0.43709657
• Log P: 2.236831
• Molar Refractivity: 48.4798 cm^3
• Polarizability: 19.21153 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 63-23/24/25
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H361
• GHS Precautionary statements: P261-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
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Isotopic Purity: 98 atom % D