基本情報
- CAS
162515-68-6- 標準SMILES
O=C(O)CC1(CS)CC1- InChIKey
VFAXPOVKNPTBTM-UHFFFAOYSA-N- 分子式
- C6H10O2S
- 平均分子量
- 146.21 g/mol
- 単同位体質量
- 146.04015073
名称と識別子
- 優先名称
- 1-(Mercaptomethyl)cyclopropaneacetic acid
- IUPAC
- 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
- 現地名
- [1-(メルカプトメチル)シクロプロピル]酢酸
- 英語名
- 2-[1-(Mercaptomethyl)cyclopropyl]acetic acid
- 分子式
- C6H10O2S
- 分子量
- 146.21
名称と別名
162515-68-61-(Mercaptomethyl)cyclopropaneacetic AcidCyclopropaneacetic acid, 1-(mercaptomethyl)-UNII-1X00T93WYX1X00T93WYXDTXSID00167384EC 420-240-3RefChem:74713DTXCID3089875605-290-81-(Mercaptomethyl)cyclopropyl acetic acid2-[1-(Mercaptomethyl)cyclopropyl]acetic acid
名称をさらに表示
[1-(メルカプトメチル)シクロプロピル]酢酸1-(メルカプトメチル)シクロプロパン酢酸2-[1-(スルファニルメチル)シクロプロピル]酢酸(1-メルカプトメチルシクロプロピル)酢酸[1-(スルファニルメチル)シクロプロピル]酢酸Montelukast intermediate1-(MercaptomethyLopropaneacetic acidAbametapir Impurity 24Montelukast intermdiateMontelukast Impurity 51Montelukast Intermdiates1-(Mercaptomethyl)-Cyclopropyl
2-(1-(mercaptomethyl)cyclopropyl)acetic acid2-[1-(sulfanylmethyl)cyclopropyl]acetic Acid[1-(Mercaptomethyl)cyclopropyl]acetic acidMFCD034116001-(Mercaptomethyl)cyclopropylacetic acid[1-(sulfanylmethyl)cyclopropyl]acetic acidMontelukast Mercapto ImpuritySCHEMBL625309
データベース識別子
- CAS
162515-68-6- PubChem CID
- 9793825
- DTXSID
DTXSID00167384- UNII
- 1X00T93WYX
- EC Number
- 420-240-3、605-290-8
- Nikkaji
- J3.423.161C
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 38.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 129
物理化学的性質
- 融点
- 42 · 42-45°C
- 沸点
- 290.1 · 290.1±13.0 °C(Predicted)
- 比重(密度)
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- 闪点
- 110 °C · 110 °C
- 貯蔵温度
- -20 °C · -20°C Freezer
- 溶解性
- soluble in Methanol
- 外見
- 結晶性
- 酸解離定数(Pka)
- 4.76 · 4.76±0.10(Predicted)
- 色
- オフホワイト
- InChI
- InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)
- InChIKey
- VFAXPOVKNPTBTM-UHFFFAOYSA-N
- SMILES
- C1(CS)(CC(O)=O)CC1
- CAS データベース
- 162515 · 162515-68-6(CAS DataBase Reference)
化学的性質
化学的特性Off-White Solid
安全と法規制
GHS分類
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]；H312: Harmful in contact with skin [Warning Acute toxicity, dermal]；H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Danger
危険有害性情報
Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31270；Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9301
Hazard Classes and Categories
Acute Tox. 4 (100%)；Acute Tox. 4 (85.7%)；Skin Corr. 1B (100%)；Skin Sens. 1 (92.9%)；Eye Dam. 1 (14.3%)；Aquatic Chronic 2 (100%)
Acute Tox. 4 (100%)；Acute Tox. 4 (52.7%)；Skin Corr. 1B (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (47.3%)；Aquatic Chronic 2 (52.7%)
Skin corrosion - category 1B；Acute toxicity - category 4；Acute toxicity - category 4；Skin sensitisation - category 1；Hazardous to the aquatic environment (chronic) - category 2
Acute Tox. 4 *；Acute Tox. 4 *；Skin Corr. 1B；Skin Sens. 1；Aquatic Chronic 2
法規制情報
Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31270；Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9301
安全データ
化学と産業
応用分野
使用2-[1-(Mercaptomethyl)cyclopropyl]acetic acid is used as an intermediate of montelukast.
上流・下流製品情報
上流原料
サプライヤー100 社
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司
関連反応
7 件
化合物ノート
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