6-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 130604
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: CC1=NCCc2c1[nH]c1c2cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN=C(c1[nH]2)C
• InChI: InChI=1S/C13H14N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7,15H,5-6H2,1-2H3
• InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 6-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 6-Methoxyharmalan; 4,9-二氢-6-甲氧基-1-甲基-3H-吡啶并(3,4-b)吲哚; 6-甲氧基哈马兰

Database IDs

• CAS Number: 3589-73-9
• MDL Number: MFCD00055938
• PubChem SID: 162224882; 24896673
• PubChem CID: 5474706

CALCULATED PROPERTIES

• Acid pKa: 15.310623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65796745
• LogD (pH = 7.4): 1.620268
• Log P: 1.6682112
• Molar Refractivity: 64.1514 cm^3
• Polarizability: 25.353596 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

• RTECS: UU9802000
• German water hazard class: 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM4(1132), CHRM5(1133), DRD1(1812), DRD5(1816), HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR2C(3358), HTR3A(3359), HTR5A(3361), HTR6(3362), HTR7(3363), LOC730413(730413), SLC6A2(6530), SLC6A4(6532)rat ... Drd2(24318), Drd3(29238), Drd4(25432), Htr2a(29595)

DETAILS

Sigma Aldrich - M1626

Biochem/physiol Actions
弱血清素抑制剂
Application

• Reactant for preparation of TRPV1-dependent vasodilator1