(1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 133686
• Molecular Formular: C16H16Cl3N
• Molecular Mass: 328.66394
• Monoisotopic Mass: 327.03483256
• SMILES: CN[C@@H]1C[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl.Cl
• Canonical SMILES: CN[C@@H]1C[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C16H15Cl2N.ClH/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10;/h2-8,13,16,19H,9H2,1H3;1H/t13-,16+;/m0./s1
• InChIKey: QICQDZXGZOVTEF-MELYUZJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: indatraline hydrochloride
• Synonyms: (±)-trans-3-(3,4-Dichlorophenyl)-N-methyl-1-indanamine hydrochloride; Lu 19-005; Indatraline hydrochloride

Database IDs

• CAS Number: 96850-13-4
• MDL Number: MFCD00083178
• PubChem SID: 162227963; 24277939
• PubChem CID: 10314472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5002608
• LogD (pH = 7.4): 2.3735886
• Log P: 4.7047315
• Molar Refractivity: 81.14 cm^3
• Polarizability: 31.755604 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble2 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816), HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358), HTR3A(3359), HTR3B(9177), HTR3C(170572), HTR3D(200909), HTR3E(285242), HTR4(3360), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)

DETAILS

Sigma Aldrich - I119

Biochem/physiol Actions
Potent inhibitor of dopamine, norepinephrine and serotonin uptake.
Legal Information
Sold with the permission of H. Lundbeck A/S.