tert-butyl N-[(1S,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

• ChemBase编号: 143072
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCc2ccccc2[C@@H]1O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCc2c([C@@H]1O)cccc2
• InChI: InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-7,12-13,17H,8-9H2,1-3H3,(H,16,18)/t12-,13+/m1/s1
• InChIKey: RLWZMXCQUSZXSY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(1S,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• 别名: (1S,2R)-2-(Boc-氨基)-1-羟基-1,2,3,4-四氢化萘; (1S,2R)-顺式-2-(Boc-氨基)-1,2,3,4-四氢-1-萘酚; (1S,2R)-2-(Boc-amino)-1-hydroxy-1,2,3,4-tetrahydronaphthalene; (1S,2R)-cis-2-(Boc-amino)-1,2,3,4-tetrahydro-1-naphthol

登记号

• CAS号: 904316-34-3
• MDL号: MFCD14636543
• PubChem SID: 162237295
• PubChem CID: 71310861

理论计算性质

• Acid pKa: 13.686924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5050008
• LogD (pH = 7.4): 2.5050008
• Log P: 2.5050008
• 摩尔折射率: 72.9477 cm^3
• 极化性: 28.687422 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.0%; ≥96.0% (HPLC)
• 光学纯度: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C15H21NO3

详细说明

Sigma Aldrich - 713988

包装
250 mg in glass bottle