(S)-ピロリジン-2-カルボニトリル塩酸塩

(2S)-Pyrrolidine-2-carbonitrile hydrochloride

HCID 44593801

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 65732-69-6
標準SMILES: Cl.N#C[C@@H]1CCCN1
InChIKey: QSJTUXCBPTVKQZ-JEDNCBNOSA-N
分子式: C5H9ClN2
平均分子量: 132.59 g/mol
単同位体質量: 132.045426

名称と識別子

優先名称: (2S)-Pyrrolidine-2-carbonitrile hydrochloride
IUPAC: (2S)-pyrrolidine-2-carbonitrile;hydrochloride
現地名: (S)-ピロリジン-2-カルボニトリル塩酸塩
英語名: (S)-Pyrrolidine-2-carbonitrile hydrochloride
分子式: C5H8N2.ClH
分子量: 132.59

名称と別名

(2S)-pyrrolidine-2-carbonitrile hydrochlorideRefChem:398728672-346-665732-69-6(S)-Pyrrolidine-2-carbonitrile hydrochloride(S)-2-Pyrrolidinecarbonitrile Hydrochloride(S)-2-cyanopyrrolidine hydrochlorideMFCD02683060(s)-2-cyanopyrrolidine hcl(s)-2-cyano-pyrrolidine hydrochloride(2S)-pyrrolidine-2-carbonitrile;hydrochloride(s)-2-pyrrolidinecarbonitrilehydrochloride

名称をさらに表示

(S)-ピロリジン-2-カルボニトリル塩酸塩(S)-2-PyrroLidinecarbonitriLVildagliptin Imp.Nvildagliptin Impurity N(S)-2-PYRROLIDINONITRILEHCL2-Cyanopyrrolidine hydrochlorideS-Pyrrolidine-2-carbonitrile HCl(S)-2-Pyrrolidinecarbonitrile HCl(2S)-pyrrolidine-2-carbonitrile, HCl

(S)-PYRROLIDINE-2-CARBONITRILE HCL2-Pyrrolidinecarbonitrile, monohydrochloride, (2S)-Vildagliptin Impurity 27(2s)-2-pyrrolidinecarbonitrile hydrochlorideSCHEMBL1188615DTXSID30659606SBB066756AKOS015849400

データベース識別子

CAS: 65732-69-6
PubChem CID: 44593801
DTXSID: DTXSID30659606
EC Number: 672-346-6

物性

構造計算による物性

極性表面積: 35.8 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 99

物理化学的性質

貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
色: White
InChI: InChI=1/C5H8N2.ClH/c6-4-5-2-1-3-7-5;/h5,7H,1-3H2;1H/t5-;/s3
InChIKey: QSJTUXCBPTVKQZ-USHJBNIQNA-N
SMILES: C([C@H]1NCCC1)#N.Cl |&1:1,r|
CAS データベース: 65732 · 65732-69-6(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 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (100%)；STOT SE 3 (66.7%)

安全データ

ridadr: 3439
hs_code: 2933998090
risk_code: 20/21/22
safety_code: 22-36/37/39

化学と産業

応用分野

使用(2S)-2-Pyrrolidinecarbonitrile is a reagent that promotes the prebiotic synthesis of 2-deoxy-D-ribose, which forms the backbone of the DNA. A pharmaceutical intermediate.