1-methyl-9H-pyrido[3,4-b]indol-7-ol dihydrate hydrochloride

• ChemBase ID: 137618
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: Cc1c2c(ccn1)c1ccc(cc1[nH]2)O.O.O.Cl
• Canonical SMILES: Oc1ccc2c(c1)[nH]c1c2ccnc1C.O.O.Cl
• InChI: InChI=1S/C12H10N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-6,14-15H,1H3;1H;2*1H2
• InChIKey: UZTHVERXARKBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9H-pyrido[3,4-b]indol-7-ol dihydrate hydrochloride
• IUPAC Traditional name: harmol dihydrate hydrochloride
• Synonyms: 1-Methyl-9H-pyrido(3,4-b)indol-7-ol; 1-Methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride dihydrate; Harmol hydrochloride dihydrate; 1-Methyl-9H-pyrido[3,4-b]indol-7-ol 盐酸盐 二水合物; 1-甲基-9H-吡啶并(3,4-b)吲哚-7-醇; 哈尔酚 盐酸盐 二水合物

Database IDs

• CAS Number: 149022-16-2
• EC Number: 254-980-1
• MDL Number: MFCD00150058
• PubChem SID: 24847292; 162231880
• PubChem CID: 2723830

CALCULATED PROPERTIES

• Acid pKa: 9.396425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0196644
• LogD (pH = 7.4): 1.6732314
• Log P: 1.7010181
• Molar Refractivity: 57.8877 cm^3
• Polarizability: 24.609581 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Salt Data: 2 H2O, HCl
• Empirical Formula (Hill Notation): C12H10N2O · HCl · 2H2O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 116556

包装
1 g in glass bottle