基本情報
- 標準SMILES
NC1CCC1- InChIKey
KZZKOVLJUKWSKX-UHFFFAOYSA-N- 分子式
- C4H9N
- 平均分子量
- 71.12 g/mol
- 単同位体質量
- 71.07349929
名称と識別子
- 優先名称
- Cyclobutylamine
- IUPAC
- cyclobutanamine
- 現地名
- アミノシクロブタン
- 英語名
- Cyclobutylamine
- 分子式
- C4H9N
- 分子量
- 71.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
2516-34-9、6291-01-6- PubChem CID
- 75645
- DTXSID
DTXSID00870982- UNII
- HFH6FE5D4Y
- EC Number
- 219-736-0
- Nikkaji
- J80.508D
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 26 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 30.6
実験および物理化学的性質
物理化学的性質
- 融点
- 133 · 133-135.5 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
- 沸点
- 81.5 °C752 · 81.5 °C752 mm Hg(lit.)
- 比重(密度)
- 0.833 g/mL · 0.833 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.437(lit.)
- 闪点
- 24 °F · 24 °F
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 10.8 · 10.80±0.20(Predicted)
- 外見
- 液体
- 色
- 無色透明~薄黄色
- 水溶解度
- わずかに溶ける
- BRN
- 2069297 · 2069297
- InChI
- 1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2
- InChIKey
- KZZKOVLJUKWSKX-UHFFFAOYSA-N
- SMILES
- NC1CCC1
- CAS データベース
- 2516 · 2516-34-9(CAS DataBase Reference)
- NISTの化学物質情報
- Cyclobutylamine(2516-34-9)
化学的性質
化学的特性Clear colorless to light yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H225 (98%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- ridadr
- UN 2733 3/PG 2
- hs_code
- 29213000
- risk_code
- 11-34-20/21/22-36/37/38
- 消防法
- 危-4-1-II
- hazard_code
- F,C,Xi
- safety_code
- 16-26-36/37/39-45-33-7/9
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 2Skin Corr. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
応用分野
使用Cyclobutylamine is a substrate employed in a microwave-assisted synthesis of 7-azaindoles from dihalopyridines. Also it is a reactant in the preparation of imidazo[1,2-b]pyridazine derivatives as selective and orally available Mps1 (TTK) kinase inhibitors.
調製方法
製造方法The preparation of cyclobutylamine from cyclobutanecarboxylic acid and hydrazoic acid has been reported previously. Cyclobutylamine has also been prepared by the Hofmann-type rearrangement of cyclobutanecarboxamide. More recently it has been prepared in 82–87% overall yield from cyclobutanecarboxamide by oxidative rearrangement with lead tetraacetate or iodosobenzene diacetate.Synthesis of cyclobutylamine
純化方法It has been purified by steam distillation. The aqueous distillate (e.g. 2L) is acidified with 3N HCl (90mL) and evaporated to dryness in a vacuum. The hydrochloride is treated with a few mL of H2O, cooled in ice and a slush of KOH pellets ground in a little H2O is added slowly in portions and keeping the solution very cold. The amine separates as an oil from the strongly alkaline solution. The oil is collected, dried over solid KOH and distilled using a vacuum jacketed Vigreux column (p 11) and protected from CO2 using a soda lime tube. The fraction boiling at 79-83o is collected, dried over solid KOH for 2days and redistilled over a few pellets of KOH (b 80.5-81.5o). Best distil in a dry N2 atmosphere. The purity can be checked by GLC using a polyethylene glycol on Teflon column at 72o, 15 psi, flow rate of 102 mL/min of He. The sample can appear homogeneous but because of tailing it is not possible to tell if H2O is present. The NMR in CCl4 should show no signals less than 1 ppm from TMS. The hydrochloride has a multiplet at ca 1.5-2.6ppm (H 2,2,4,3,3,4,4), a quintet at 3.8 ppm (H 1) and a singlet at 4.75 for NH2 [Roberts & Chambers J Am Chem Soc 73 2509 1951]. The benzenesulfonamide has m 85-86o (from aqueous MeOH) and the benzoyl derivative has m 120.6-121.6o. [Roberts & Mazur J Am Chem Soc 73 2509 1951, Iffland et al. J Am Chem Soc 75 4044 1953, Werner & Casanova Jr Org Synth Coll Vol V 273 1973, Beilstein 12 IV 3.]
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