2-{4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}acetic acid hydrate

• ChemBase编号: 153113
• 分子式: C24H24O5
• 平均质量: 392.44436
• 单一同位素质量: 392.16237387
• SMILES: CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCC(=O)O)/c1ccccc1.O
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCC(=O)O)/c1ccccc1.O
• InChI: InChI=1S/C24H22O4.H2O/c1-2-22(17-6-4-3-5-7-17)24(18-8-12-20(25)13-9-18)19-10-14-21(15-11-19)28-16-23(26)27;/h3-15,25H,2,16H2,1H3,(H,26,27);1H2
• InChIKey: KXJDAHSEWANVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}acetic acid hydrate
• IUPAC传统名: 4-[1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxyacetic acid hydrate
• 别名: (E,Z)-2-[4-[1-(p-Hydroxyphenyl)-2-phenyl]-1-butenyl]phenoxyacetic acid; 4-Hydroxytamoxifen acid; (E/Z)-4-HTA monohydrate

登记号

• PubChem SID: 162247253; 24724502
• PubChem CID: 16078975

理论计算性质

• Acid pKa: 3.355508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3768795
• LogD (pH = 7.4): 2.088458
• Log P: 5.506995
• 摩尔折射率: 118.4772 cm^3
• 极化性: 42.25663 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >6 mg/mL
• 外观: solid

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 50/53
• 安全公开号: 36/37-60-61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H410
• GHS警示性声明: P273-P501
• 个人保护装置: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C24H22O4 · H2O

详细说明

Sigma Aldrich - H5039

Biochem/physiol Actions
4-hydroxytamoxifen acid is a preferred tamoxifen analog, a nonsteroidal estrogenic compound for use in estrogen replacement therapy, and specifically menopause therapy. The estrogen replacements are administered to patients as the free acid or a pharmaceutically acceptable salt in combination with pharmaceutical carriers to alleviate conditions associated with a low level of estrogen, including osteoporosis, premenstrual syndrome, vasomotor symptoms associated with menopause, atrophic vaginitis, Kraurosis vulvae, female hypogonadism, primary ovarian failure, excessive hair growth and prostatic cancer.