9-{3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl}-9H-carbazole hydrate dihydrochloride

• ChemBase ID: 137941
• Molecular Formular: C21H31Cl2N3O
• Molecular Mass: 412.39634
• Monoisotopic Mass: 411.18441799
• SMILES: C[C@@H]1CN(C[C@@H](N1)C)CCCn1c2ccccc2c2c1cccc2.O.Cl.Cl
• Canonical SMILES: C[C@@H]1CN(CCCn2c3ccccc3c3c2cccc3)C[C@@H](N1)C.O.Cl.Cl
• InChI: InChI=1S/C21H27N3.2ClH.H2O/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24;;;/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3;2*1H;1H2/t16-,17+
• InChIKey: KBDPRNVDBYQTMS-HHIRZUMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl}-9H-carbazole hydrate dihydrochloride
• IUPAC Traditional name: rimcazole hydrate dihydrochloride
• Synonyms: Rimcazole; 9-[3-(cis-3,5-Dimethyl-1-piperazinyl)propyl]carbazole dihydrochloride monohydrate; 林卡唑; 9-[3-(顺-3,5-二甲基-1-哌嗪基)丙基]咔唑 二盐酸盐 一水合物

Database IDs

• CAS Number: 207233-98-5
• MDL Number: MFCD00149224
• PubChem SID: 162232201; 24861408
• PubChem CID: 13131683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25522083
• LogD (pH = 7.4): 1.0650376
• Log P: 3.6903877
• Molar Refractivity: 100.8464 cm^3
• Polarizability: 42.081173 Å^3
• Polar Surface Area: 20.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FE6224300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... DRD3(1814)rat ... Slc6a2(20538), Slc6a3(24898), Slc6a4(25553)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H27N3 ·2HCl · H2O

DETAILS

Sigma Aldrich - 346438

Biochem/physiol Actions
Cocaine antagonist