基本情報
- 標準SMILES
NCC(O)CO- InChIKey
KQIGMPWTAHJUMN-UHFFFAOYSA-N- 分子式
- C3H9NO2
- 平均分子量
- 91.11 g/mol
- 単同位体質量
- 91.06332853
概要
structure given in first source; RN given refers to parent cpd
名称と識別子
- 優先名称
- 3-Amino-1,2-propanediol
- IUPAC
- 3-aminopropane-1,2-diol
- 現地名
- 3-アミノ-1,2-プロパンジオール
- 英語名
- 3-Amino-1,2-propanediol
- 分子式
- C3H9NO2
- 分子量
- 91.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
616-30-8- PubChem CID
- 73561
- DTXSID
DTXSID30862294- UNII
- RH369P864X
- EC Number
- 210-475-8
- Nikkaji
- J1.661F
物性
構造計算による物性
- XLogP
- -2
- 極性表面積
- 66.5 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 32
実験および物理化学的性質
物理化学的性質
- 融点
- 55 · 55-57 °C
- 沸点
- 264 · 264-265 °C739 mm Hg(lit.)
- 比重(密度)
- 1.175 g/mL · 1.175 g/mL at 25 °C(lit.)
- 蒸気圧
- 1 hPa · <1 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.492(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 1000 g/l · >1000g/l 可溶
- 外見
- 液体(高粘度)
- 酸解離定数(Pka)
- 12.11 · 12.11±0.35(Predicted)
- 色
- 無色透明~淡黄色
- 比重
- 1.175 · 1.175
- PH
- 11 · 11 (100g/l, H2O, 20℃)
- 水溶解度
- 溶ける
- BRN
- 1719121 · 1719121
- 化粧品成分の機能
- バッファリング
- InChI
- 1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
- InChIKey
- KQIGMPWTAHJUMN-UHFFFAOYSA-N
- SMILES
- NCC(O)CO
- LogP
- -2.079 · -2.079 (est)
- CAS データベース
- 616 · 616-30-8(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Amino-1,2-propanediol(616-30-8)
- EPAの化学物質情報
- 1 · 1,2-Propanediol, 3-amino- (616-30-8)
化学的性質
化学的特性3-Amino-1,2-propanediol is a very viscous transparent colorless to pale yellow liquid with a melting point of 55-57 °C and a boiling point of 264-265 °C. The density at 25 °C is 1.175 g/mL. soluble in water.
安全と法規制
GHS分類
GHS Classification
Danger
H314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 184 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1,2-Propanediol, 3-amino-
Status: Active Update: 21-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5186
1,2-Propanediol, 3-amino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
安全データ
- F
- 10-21
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TY2800000
- ridadr
- UN 2735 8/PG 2
- 毒性
- LD50 orally in Rabbit: 7500 mg/kg
- hs_code
- 29221980
- risk_code
- 34-36/37/38
- 化審法
- (2)-3504
- 消防法
- 危-4-3-III
- hazard_code
- C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-36
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
説明3-Amino-1,2-propanediol (APD) is a calcium metabolism regulator useful in the treatment of Paget's disease, tumor-induced hypercalcemia and other bone disorders involving increased osteoclastic activity.
使用3-Amino-1,2-propanediol is used in the preparation of iohexol, which is a X-CT non-ionic contrast medium. It acts as a starting material in the production of specialty materials.
使用A chiral glycerol derivative, namely 3-amino-1,2-propanediol, was employed for as the hydrogen bond donor (HBD) in the design of a new deep eutectic solvent (DES) with choline chloride acting as the hydrogen bond acceptor (HBA). The novel mixture was characterized and unambiguously classified as a DES[4].
一般的な説明3-Amino-1,2-propanediol is a chiral glycerol derivative. It could used as a hydrogen bond donor in the design of a new deep eutectic solvent which have emerged as a suitable alternative to VOCs (volatile organic compounds) for diverse practical applications including, among others, drug delivery, electrochemistry, material design, extractions and, of course, organic reactions, alone or together twith other sustainable reaction-media[1]. It can also used as a core present in antiviral compounds to skeleton to design a novel class of anti-adenovirus agents[2].
調製方法
製造方法3-Amino-1,2-propanediol is synthesized by reacting 3-chloro-1,2-propanediol (CPD) with ammonia in alkaline environment by adding sodium hydroxide. Afterwards, the product undergoes a series of purification steps.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
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