(1S,2S)-2-(benzyloxy)cyclopentan-1-amine

• ChemBase编号: 140502
• 分子式: C12H17NO
• 平均质量: 191.26948
• 单一同位素质量: 191.13101417
• SMILES: c1ccc(cc1)CO[C@H]1CCC[C@@H]1N
• Canonical SMILES: N[C@H]1CCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C12H17NO/c13-11-7-4-8-12(11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/t11-,12-/m0/s1
• InChIKey: JIMSXLUBRRQALI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(benzyloxy)cyclopentan-1-amine
• IUPAC传统名: (1S,2S)-2-(benzyloxy)cyclopentan-1-amine
• 别名: (1S,2S)-(+)-2-苄氧基环戊胺; (1S)-反-2-(苯基甲氧基)环戊胺; (1S,2S)-(+)-2-苄氧基环戊胺; (1S,2S)-反-2-苄氧基环戊胺; (1S,2S)-1-Amino-2-benzyloxycyclopentane; (1S-trans)-2-(Phenylmethoxy)cyclopentanamine; (1S,2S)-(+)-2-Benzyloxycyclopentylamine; (1S)-trans-2-(Phenylmethoxy)cyclopentanamine; (1S,2S)-trans-2-Benzyloxycyclopentylamine; (1S,2S)-1-Amino-2-benzyloxycyclopentane

登记号

• CAS号: 181657-57-8
• MDL号: MFCD01075751
• Beilstein号: 9554058
• PubChem SID: 162234746
• PubChem CID: 11908836

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.98693466
• LogD (pH = 7.4): -0.26756698
• Log P: 2.021939
• 摩尔折射率: 57.0573 cm^3
• 极化性: 22.882162 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 23°C
• 沸点: 90-93°C/0.23mm
• 闪点: >110 °C; >110°C(230°F); >230 °F
• 密度: 0.983
• 折射率: 1.5305
• 比旋光度: +57.5 (neat)

安全信息

• 保存注意事项: Air Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2735; UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 21/22-34; 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H314; H314-H318
• GHS警示性声明: P280-P264-P305+P351+P338-P321-P309-P310; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.5% (GC); ≥99%; ≥99.0% (GC); 98%; ChiPros 99+%, ee 99%
• 级别: produced by BASF
• 光学纯度: enantiomeric excess: ≥98%; enantiomeric excess: ≥99.0%
• 杂质: ≤5% water
• Empirical Formula (Hill Notation): C12H17NO

详细说明

Sigma Aldrich - 726494

包装
5, 25 g in glass bottle
法律信息
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 671649

包装
1 g in glass bottle
250 mg in glass bottle