1,2,3,4-テトラヒドロ-5H-1-ベンズアゼピン-5-オン

1,2,3,4-Tetrahydro-benzo(b)azepin-5-one

HCID 294788

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1127-74-8
標準SMILES: O=C1CCCNc2ccccc21
InChIKey: NKRKBYFBKLDCFB-UHFFFAOYSA-N
分子式: C10H11NO
平均分子量: 161.2 g/mol
単同位体質量: 161.08406397

名称と識別子

優先名称: 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one
IUPAC: 1,2,3,4-tetrahydro-1-benzazepin-5-one
現地名: 1,2,3,4-テトラヒドロ-5H-1-ベンズアゼピン-5-オン
英語名: 1,2,3,4-Tetrahydro-benzo[b]azepin-5-one
分子式: C10H11NO
分子量: 161.2

名称と別名

1,2,3,4-Tetrahydro-benzo[b]azepin-5-one1,2,3,4-Tetrahydro-benzo(b)azepin-5-oneRefChem:410549672-555-21127-74-81,2,3,4-tetrahydrobenzo[b]azepin-5-one1,2,3,4-tetrahydro-1-benzazepin-5-one1,2,3,4-Tetrahydrobenzoazepine-5-one1,2,3,4-Tetrahydro-5H-1-benzazepin-5-one3,4-dihydro-1H-benzo[b]azepin-5(2H)-one2,3,4,5-tetrahydro-1H-1-benzazepin-5-oneMFCD03426404

名称をさらに表示

1,2,3,4-テトラヒドロ-5H-1-ベンズアゼピン-5-オン2,3,4,5-テトラヒドロ-1H-1-ベンゾアゼピン-5-オン2,3-ジヒドロ-1H-1-ベンゾアゼピン-5(4H)-オン1-ベンゾアゼパン-5-オンTovaptan impurity 131,2,3,4-tetrahydrobenzo[b]azepin-5-tone

5-oxo-2,3,4,5-tetrahydro-1H-benzazepine1234-Tetrahydrobenzo[b]azepin-5-one5H-1-BENZAZEPIN-5-ONE, 1,2,3,4-TETRAHYDRO-NSC1638361,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one3-Azabenzocyclohepten-7-onePU4T97G5YFSCHEMBL641073

データベース識別子

CAS: 1127-74-8
PubChem CID: 294788
DTXSID: DTXSID90303976
UNII: PU4T97G5YF
EC Number: 672-555-2
Nikkaji: J1.644.017E

物性

構造計算による物性

XLogP: 1.7
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 179

物理化学的性質

沸点: 314.6 · 314.6±12.0 °C(Predicted)
比重(密度): 1.1 · 1.100±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 3.05 · 3.05±0.20(Predicted)
外見: 粉
色: 白から薄緑
InChI: InChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,11H,3,6-7H2
InChIKey: NKRKBYFBKLDCFB-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2C(=O)CCC1
CAS データベース: 1127 · 1127-74-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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.