D-Valinol (HCID 6950587)

名称と識別子

優先名称: D-Valinol
IUPAC: (2R)-2-amino-3-methylbutan-1-ol
現地名: D-バリノール
英語名: (R)-(-)-2-Amino-3-methyl-1-butanol
分子式: C5H13NO
分子量: 103.16

名称と別名

D-Valinol4276-09-9DTXSID804262041-Butanol, 2-amino-3-methyl-, (2R)-RefChem:585126DTXCID10377038628-067-7922-908-4(2R)-2-amino-3-methylbutan-1-ol(R)-(-)-2-Amino-3-methyl-1-butanol(R)-2-Amino-3-methylbutan-1-ol(R)-2-Amino-3-methyl-1-butanol

名称をさらに表示

D-バリノール(2R)-2-アミノ-3-メチル-1-ブタノール[R,(-)]-2-アミノ-3-メチル-1-ブタノール(R)-バリノール(-)-D-バリノール(R)-3-メチル-2-アミノブタン-1-オール(R)-2-アミノ-3-メチル-1-ブタノール(R)-3-メチル-2-アミノ-1-ブタノール（R）‐2‐アミノ‐3‐メチル‐1‐ブタノ-ル(R)-(-)-2-アミノ-3-メチル-1-ブタノール(R)‐(-)‐2‐アミノ‐3‐メチル‐1‐ブタノール(2R)-2-アミノ-3-メチルブタン-1-オール2-AMINO-3-METHYLBUTAN-1-OLD-Val-olD-VALINALR-VALINOLH-D-VAL-OL(-)-D-VALINOLD-(-)-VALINOLD-Valinol, 97%D-Valinol,99%e.e.

MFCD00064297(R)-valinol(2R)-2-amino-3-methyl-1-butanol1-Butanol, 2-amino-3-methyl-, (R)-(R)-2-Amino-3-methyl-butan-1-olD-2-Amino-3-methyl-1-butanolValinol, D-(-)-Valinol

データベース識別子

CAS: 4276-09-9
PubChem CID: 6950587
DTXSID: DTXSID80426204
UNII: 829QNS6ERZ
EC Number: 628-067-7、922-908-4
Nikkaji: J63.546D

物性

構造計算による物性

XLogP: 0
極性表面積: 46.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 45

物理化学的性質

融点: 35 · 35-36 °C(lit.)
沸点: 189 · 189-190 °C(lit.)
比旋光度: -16.5 · -16.5 º (c=10, EtOH)
比重(密度): 0.931 g/mL · 0.931 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.455
闪点: 194 °F · 194 °F
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 低融点結晶または結晶塊
酸解離定数(Pka): 12.82 · 12.82±0.10(Predicted)
色: 白色～淡黄色
BRN: 1719138 · 1719138
InChI: 1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m0/s1
InChIKey: NWYYWIJOWOLJNR-YFKPBYRVSA-N
SMILES: CC(C)[C@@H](N)CO
CAS データベース: 4276 · 4276-09-9(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information1-Butanol, 2-amino-3-methyl-, (2R)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 件

Acute Tox. 4 (20%)；Skin Corr. 1B (20%)；Eye Dam. 1 (20%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (95.2%)

法規制情報

Regulatory Information1-Butanol, 2-amino-3-methyl-, (2R)-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 10-34
wgk: 3
hs_code: 29051990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-36-36/37/38
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用D-Valinol is used as a reagent in the synthesis of the HIV type 1 integrase inhibitor Elvitegravir (E509000). D-Valinol is also used in the preparation of novel 2-(alkylmorpholin-4-yl)-6-(3-fluoropyridin-4-yl)-pyrimidin-4(3H)-ones as orally active GSK-3β inhibitors for Alzheimer''s disease.