3,4-dihydro-2H-1-benzopyran-6-ylmethanamine hydrochloride

• ChemBase编号: 144108
• 分子式: C10H14ClNO
• 平均质量: 199.67726
• 单一同位素质量: 199.07639175
• SMILES: c1cc2c(cc1CN)CCCO2.Cl
• Canonical SMILES: NCc1ccc2c(c1)CCCO2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c11-7-8-3-4-10-9(6-8)2-1-5-12-10;/h3-4,6H,1-2,5,7,11H2;1H
• InChIKey: PQDSUCKQNLPLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dihydro-2H-1-benzopyran-6-ylmethanamine hydrochloride
• IUPAC传统名: 3,4-dihydro-2H-1-benzopyran-6-ylmethanamine hydrochloride
• 别名: (3,4-Dihydro-2H-chromen-6-ylmethyl)amine hydrochloride

登记号

• MDL号: MFCD18071219
• PubChem SID: 162238325
• PubChem CID: 47000745

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5660746
• LogD (pH = 7.4): -0.6600728
• Log P: 1.4258002
• 摩尔折射率: 48.9052 cm^3
• 极化性: 19.095343 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H14ClNO

详细说明

Sigma Aldrich - CBR00854

Other Notes
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