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

• ChemBase编号: 134480
• 分子式: C12H17ClN2O3
• 平均质量: 272.72798
• 单一同位素质量: 272.09277009
• SMILES: CC1=NCCc2c1[nH]c1c2ccc(c1)O.O.O.Cl
• Canonical SMILES: Oc1ccc2c(c1)[nH]c1c2CCN=C1C.O.O.Cl
• InChI: InChI=1S/C12H12N2O.ClH.2H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;;/h2-3,6,14-15H,4-5H2,1H3;1H;2*1H2
• InChIKey: OYKGNQNESCZSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol dihydrate hydrochloride
• IUPAC传统名: harmalol dihydrate hydrochloride
• 别名: 4,9-二氢-1-甲基-3H-吡啶并[3,4-b]吲哚-7-醇 盐酸盐; 骆驼蓬酚 盐酸盐 二水合物; 4,9-Dihydro-1-methyl-3H-pyrido[3,4-b]indol-7-ol hydrochloride; Harmalol hydrochloride dihydrate

登记号

• CAS号: 6028-00-8
• EC号: 227-898-9
• MDL号: MFCD00150053
• Beilstein号: 3729233
• PubChem SID: 162228756; 24895441; 24873701
• PubChem CID: 6419937

理论计算性质

• Acid pKa: 9.519034
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5683272
• LogD (pH = 7.4): 1.4772949
• Log P: 1.5223172
• 摩尔折射率: 59.6691 cm^3
• 极化性: 23.432415 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 264-267 °C (dec.)(lit.); 265-268 °C (dec.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada; stupéfiantregulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• 纯度: ≥98.0% (AT)
• 成盐信息: HCl, 2 H2O
• Empirical Formula (Hill Notation): C12H12N2O · HCl · 2H2O
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - H125

包装
1 g in glass bottle
Biochem/physiol Actions
Harmalol, a harmala (β-carboline) alkaloid, is a monoamine oxidase inhibitor (MAOi) useful for studies involving melanogenesis. Harmalol is use in β-carboline nucleic acid (DNA and RNA) binding studies.