CAS 23616-31-1 1,6-naphthyridin-5(6H)-one (HCID 5520368)

基本情報

CAS: 23616-31-1
標準SMILES: O=c1[nH]ccc2ncccc12
InChIKey: WTYLPQUOPMMOQW-UHFFFAOYSA-N
分子式: C8H6N2O
平均分子量: 146.15 g/mol
単同位体質量: 146.04801282

名称と識別子

優先名称: 1,6-naphthyridin-5(6H)-one
IUPAC: 6H-1,6-naphthyridin-5-one
現地名: 1,6-ナフチリジン-5(6H)-オン
英語名: 1,6-Naphthyridin-5(6H)-one
分子式: C8H6N2O
分子量: 146.15

名称と別名

1,6-naphthyridin-5(6H)-one23616-31-11,6-NAPHTHYRIDIN-5-OL6H-1,6-naphthyridin-5-one1,6-Naphthyridin-5-oneMFCD085679475-Hydroxy-1,6-naphthyridineDTXSID40420602AKOS006335113DS-11748EN300-885151,6-Naphthyridine-5(6H)-one

名称をさらに表示

1,6-ナフチリジン-5(6H)-オン1,6-Naphthyridin-5(6H)5,6-dihydro-1,6-naphthyridin-5-one

AMY23510BCP28538MFCD04113798FT-0684465A816804[1,6] Naphthyridin-5-ol6H-[1,6]NAPHTHYSCHEMBL276213

データベース識別子

CAS: 23616-31-1
PubChem CID: 5520368
DTXSID: DTXSID40420602
ChEMBL: CHEMBL5220910
EC Number: 672-894-6
Nikkaji: J1.837.116B

物性

構造計算による物性

XLogP: 0.3
極性表面積: 42 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: 11
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 239 · 239-241°C
沸点: 425.6 · 425.6±45.0 °C(Predicted)
比重(密度): 1.267 · 1.267±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 11.18 · 11.18±0.20(Predicted)
InChI: InChI=1S/C8H6N2O/c11-8-6-2-1-4-9-7(6)3-5-10-8/h1-5H,(H,10,11)
InChIKey: WTYLPQUOPMMOQW-UHFFFAOYSA-N
SMILES: N1C2=C(C(=O)NC=C2)C=CC=1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): 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 (50%): 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 2 reports by companies from 2 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.