CAS 5856-62-2 2-Amino-1-butanol, (+)- (HCID 120084)

名称と識別子

優先名称: 2-Amino-1-butanol, (+)-
IUPAC: (2S)-2-aminobutan-1-ol
現地名: (S)-(+)-2-アミノ-1-ブタノール
英語名: (S)-(+)-2-Amino-1-butanol
分子式: C4H11NO
分子量: 89.14

名称と別名

5856-62-2(S)-(+)-2-Amino-1-butanol(2S)-2-aminobutan-1-ol2-Amino-1-butanol, (+)-(+)-2-Amino-1-butanol98JEM4YEBREINECS 227-475-9(+)-2-AMINOBUTANOLL-(+)-2-AMINOBUTANOL[S]-(+)-2-amino-1-butanolRefChem:463253227-475-9

名称をさらに表示

(S)-(+)-2-アミノ-1-ブタノール[S,(+)]-2-アミノ-1-ブタノール(S)-2-アミノ-1-ブタノール(S)-2-アミノ-3-メチル-1-プロパノール(2S)-2-アミノ-1-ブタノールD(+)-2-アミノ-1-ブタノール(S)-2-アミノブタン-1-オール(2S)-2-アミノブタン-1-オール2-AMINO-1-BUTANOLD-2-AMINO-1-BUTANOLtube1179D-amino-2-butanolL-2-Aminobutan-1-ol(S)(+)-2-AMINOBUTANOL

(S)-2-aminobutan-1-olL-2-Aminobutanol(S)-2-amino-1-butanol1-Butanol, 2-amino-, (2S)-(s)-2-aminobutanolMFCD00064418UNII-98JEM4YEBR(S)-2-amino-butanol

データベース識別子

CAS: 5856-62-2
PubChem CID: 120084
DTXSID: DTXSID201367538
UNII: 98JEM4YEBR
EC Number: 227-475-9
Nikkaji: J9.125A

物性

構造計算による物性

XLogP: -0.4
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: 6
形式電荷: 0
複雑度: 30.7

物理化学的性質

融点: -2 °C · -2 °C(lit.)
沸点: 179 · 179-183 °C(lit.)
比旋光度: 20 · [α]D20 +9~+11° (neat)
比重(密度): 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4521(lit.)
闪点: 184 °F · 184 °F
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: Soluble in water
外見: clear liquid
酸解離定数(Pka): 1 · pK1: 9.52(+1) (25°C)
色: 無色透明～微黄色の粘稠液体
水溶解度: 1000 g/L · 1000g/L at 25℃
BRN: 1718930 · 1718930
InChI: 1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1
InChIKey: JCBPETKZIGVZRE-BYPYZUCNSA-N
SMILES: CC[C@H](N)CO
CAS データベース: 5856 · 5856-62-2(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to slightly yellowish viscous

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (93.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Cease Manufacture Update: 10-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19252

(S)-(+)-2-Amino-1-butanol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (93.1%)

安全データ

wgk: 3
rtecs: EK9625000
ridadr: UN 2735 8/PG 3
hs_code: 29221990
risk_code: 34-37-22
化審法: (2)-316
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

用途生理活性(光学活性)物質合成原料。

使用(S)-(+)-2-Amino-1-butanol is a chiral amino alcohol that may be used in the synthesis of (S)-2-(6-benzylamino-9-isopropyl-9H-purin-2-ylamino) butan-1-ol, an (S)-enantiomer of roscovitine. It can also be used to synthesize homochiral 2-methylpyrroles. (S)-(+)-2-Amino-1-butanol is an intermediate for the synthesis of (S,S)-ethambutol, an antibacterial agent for treating tuberculosis.

調製方法 · 1 件

純化方法They are purified by shaking with solid NaOH, filtering and distilling through a short column. The oxalate of the racemate has m 176o. They are strong bases and should be stored under N2 in the absence of CO2. The enantiomers have [] 20 ±12.5o (c 2, EtOH). [Johnson & Degering J Org Chem 8 7 1943, Nagao et al. J Org Chem 51 2392 1986, Santaniello et al. J Chem Soc, Perkin Trans 1 919 1985, Beilstein 4 H 291, 4 IV 1705.]