基本情報
- CAS
2584-71-6- 標準SMILES
O=C(O)[C@H]1C[C@@H](O)CN1- InChIKey
PMMYEEVYMWASQN-QWWZWVQMSA-N- 分子式
- C5H9NO3
- 平均分子量
- 131.13 g/mol
- 単同位体質量
- 131.05824315
名称と識別子
- 優先名称
- Cis-4-Hydroxy-D-Proline
- IUPAC
- (2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid
- 現地名
- (2R)-4β-ヒドロキシピロリジン-2β-カルボン酸
- 英語名
- cis-4-Hydroxy-D-proline
- 分子式
- C5H9NO3
- 分子量
- 131.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
2584-71-6- PubChem CID
- 440014
- DTXSID
DTXSID20180494- ChEMBL
CHEMBL1229563- ChEBI
CHEBI:16231- EC Number
- 219-963-5
- Nikkaji
- J192.095B
物性
構造計算による物性
- XLogP
- -3.3
- 極性表面積
- 69.6 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 125
実験および物理化学的性質
Collision Cross Section
124.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];130.6 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];128.3 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
122.02 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)];128.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
124.6 Ų [M-H]-;130.6 Ų [M+Na]+;128.4 Ų [M+H]+
物理化学的性質
- 融点
- 243 °C · 243 °C (dec.)(lit.)
- 比旋光度
- 58 · 58 º (c=2, water 24 ºC)
- 沸点
- 242.42 °C · 242.42°C (rough estimate)
- 比重(密度)
- 1.3121 · 1.3121 (rough estimate)
- 屈折率
- 1.43 · 1.4300 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- 水(少々)
- 外見
- 粉
- 酸解離定数(Pka)
- 2.14 · 2.14±0.40(Predicted)
- 色
- 白い
- 水溶解度
- 5 g/100mL · 5g/100mL
- BRN
- 81439 · 81439
- InChI
- 1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
- InChIKey
- PMMYEEVYMWASQN-QWWZWVQMSA-N
- SMILES
- O[C@H]1CN[C@H](C1)C(O)=O
- LogP
- -1.84 · -1.840 (est)
- CAS データベース
- 2584 · 2584-71-6(CAS DataBase Reference)
化学的性質
化学的特性white powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (60%): 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, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.;There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).;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
法規制情報
安全データ
- F
- 10
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-22-36/37/39-27-26
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
応用分野
使用cis-4-Hydroxy-D-proline (cas# 2584-71-6) is a compound useful in organic synthesis.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義ChEBI: D-proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (R-configuration).
関連反応
化合物ノート
読み込み中…