6-bromo-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine

• ChemBase ID: 78127
• Molecular Formular: C14H17BrN2
• Molecular Mass: 293.20218
• Monoisotopic Mass: 292.05751055
• SMILES: [nH]1c2c(cc(cc2)Br)c2c1CCC(C2)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c1cc(Br)ccc1[nH]2)C
• InChI: InChI=1S/C14H17BrN2/c1-17(2)10-4-6-14-12(8-10)11-7-9(15)3-5-13(11)16-14/h3,5,7,10,16H,4,6,8H2,1-2H3
• InChIKey: ALROKAKJPVGNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• IUPAC Traditional name: 6-bromo-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• Synonyms: 6-Bromo-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine; 6-Bromo-3-(dimethylamino)-1,2,3,4-tetrahydro-9H-carbazole

Database IDs

• CAS Number: 186545-33-5
• MDL Number: MFCD13563140
• PubChem SID: 162042948
• PubChem CID: 22001719

CALCULATED PROPERTIES

• Acid pKa: 17.0015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07571806
• LogD (pH = 7.4): 0.87599224
• Log P: 3.3791363
• Molar Refractivity: 75.6773 cm^3
• Polarizability: 29.870775 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

DETAILS

Apollo Scientific Ltd - OR17505

Useful as 5-HT1F receptor antagonists