7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole dihydrate hydrochloride

• ChemBase ID: 155158
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: CC1=NCCc2c1[nH]c1c2ccc(c1)OC.O.O.Cl
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCN=C1C.O.O.Cl
• InChI: InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2
• InChIKey: LCEKUHFBUFUSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole dihydrate hydrochloride
• IUPAC Traditional name: harmaline dihydrate hydrochloride
• Synonyms: 1-Methyl-7-methoxy-3,4-dihydro-β-carboline hydrochloride; Harmaline hydrochloride dihydrate; 1-甲基-7-甲氧基-3,4-二氢-β-咔啉 盐酸盐; 骆驼蓬灵 盐酸盐 二水合物

Database IDs

• CAS Number: 63885-08-5
• MDL Number: MFCD00150052
• Beilstein Number: 6493114
• PubChem SID: 24895457; 162249296
• PubChem CID: 6097179

CALCULATED PROPERTIES

• Acid pKa: 14.954947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66199195
• LogD (pH = 7.4): 1.6207339
• Log P: 1.6682112
• Molar Refractivity: 64.1514 cm^3
• Polarizability: 25.353348 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MG8750000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: stupéfiantregulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C13H14N2O · HCl · 2H2O

DETAILS

Sigma Aldrich - H1392

Biochem/physiol Actions
CNS stimulant; may act through NMDA receptors