CAS 3990-59-8 1-(3,4-dihydro-2H-1-benzopyran-2-yl)methanamine (HCID 11263686)

基本情報

CAS: 3990-59-8
標準SMILES: NCC1CCc2ccccc2O1
InChIKey: BSRHATGBRQMDRF-UHFFFAOYSA-N
分子式: C10H13NO
平均分子量: 163.22 g/mol
単同位体質量: 163.09971404

名称と識別子

優先名称: 1-(3,4-dihydro-2H-1-benzopyran-2-yl)methanamine
IUPAC: 3,4-dihydro-2H-chromen-2-ylmethanamine
現地名: (クロマン-2-イル)メタンアミン
英語名: 1-(3,4-Dihydro-2H-chromen-2-yl)methanamine
分子式: C10H13NO
分子量: 163.22

名称と別名

1-(3,4-DIHYDRO-2H-1-BENZOPYRAN-2-YL)METHANAMINERefChem:422828961-968-6Chroman-2-ylmethanamine3990-59-8(Chroman-2-yl)methanamine1-(3,4-DIHYDRO-2H-CHROMEN-2-YL)METHANAMINE2-(aminomethyl)chroman3,4-dihydro-2H-chromen-2-ylmethanamineMFCD10697678[(2R)-Chroman-2-yl]methanamine2-aminomethyl-chromane

名称をさらに表示

(クロマン-2-イル)メタンアミン1-(3,4-DIHYDRO-2H-CHROMEN-2-YL)METHANA

aminomethylchroman2H-1-Benzopyran-2-methanamine, 3,4-dihydro-2-(aminomethyl)chromane(-)-2-aminomethylchroman(3,4-dihydro-2H-1-benzopyran-2-yl)methanamineSCHEMBL430983SCHEMBL9689393,4-DIHYDRO-2H-1-BENZOPYRAN-2-YLMETHANAMINE

データベース識別子

CAS: 3990-59-8
PubChem CID: 11263686
DTXSID: DTXSID50460438
EC Number: 961-968-6

物性

構造計算による物性

XLogP: 1.4
極性表面積: 35.3 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: 1
重原子数: 12
形式電荷: 0
複雑度: 149

物理化学的性質

沸点: 279 · 279.0±9.0 °C(Predicted)
比重(密度): 1.073 · 1.073±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 9.14 · 9.14±0.29(Predicted)
InChI: InChI=1S/C10H13NO/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-4,9H,5-7,11H2
InChIKey: BSRHATGBRQMDRF-UHFFFAOYSA-N
SMILES: C1(CN)OC2=CC=CC=C2CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.