基本情報
- 標準SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]- InChIKey
PLCQGRYPOISRTQ-LWCNAHDDSA-L- 分子式
- C22H28FNa2O8P
- 平均分子量
- 516.4 g/mol
- 単同位体質量
- 516.13012157
名称と識別子
- 優先名称
- Betamethasone Sodium Phosphate
- IUPAC
- disodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
- 現地名
- りん酸ベタメタゾンナトリウム
- 英語名
- Betamethasone 21-phosphate disodium
- 分子式
- C22H28FNa2O8P
- 分子量
- 516.4
名称と別名
名称をさらに表示
データベース識別子
- CAS
151-73-5- PubChem CID
- 65478
- DTXSID
DTXSID8047137- ChEMBL
CHEMBL1200762- ChEBI
CHEBI:3078- UNII
- 7BK02SCL3W
- EC Number
- 205-797-0
- Nikkaji
- J7.409H
物性
構造計算による物性
- 極性表面積
- 147 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 3
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 961
物理化学的性質
- 融点
- 206 · 206-211°C
- 比旋光度
- 98 · +98.0~+104.0°(D/20℃)(c=1,H2O) (calculated on the dehydrous basis)
- 貯蔵温度
- room temp
- 溶解性
- 96 %)に溶けにくく、ジクロロメタンにほとんど溶けない。 · 水に溶け、エタノール(96%)に溶けにくく、ジクロロメタンにほとんど溶けない。
- 外見
- Solid
- 色
- ホワイトからオフホワイト
- PH
- 7.5 · 7.5~9.0(5g/l, 25℃)
- 水溶解度
- 50 mg/mL, · water: 50mg/mL, clear to very slightly hazy, faintly yellow
- Merck
- 14 · 14,1180
- 安定性
- 吸湿性
- InChIKey
- PLCQGRYPOISRTQ-LWCNAHDDSA-L
- SMILES
- [C@@]12([H])C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@]1(F)[C@@]3(C)C=CC(=O)C=C3CC[C@@]21[H].[Na+].[Na+] |&1:0,3,5,15,18,20,22,32,r|
- EPAの化学物質情報
- .beta.-Methasone disodium phosphate (151-73-5)
化学的性質
化学的特性White or almost white powder, very hygroscopic.
安全と法規制
GHS分類
GHS Classification
Danger
H302 (44.2%): Harmful if swallowed [Warning Acute toxicity, oral];H330 (54.9%): Fatal if inhaled [Danger Acute toxicity, inhalation];H360 (42.5%): May damage fertility or the unborn child [Danger Reproductive toxicity];H360D (15%): May damage the unborn child [Danger Reproductive toxicity];H372 (48.7%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure];H373 (12.4%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H410 (46.9%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P203, P260, P264, P270, P271, P273, P280, P284, P301+P317, P304+P340, P316, P318, P319, P320, P330, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 113 reports by companies from 13 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
Other Safety Information
IMAP assessments - Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (11.beta.,16.beta.)-: Environment tier I assessment;IMAP assessments - Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (11.beta.,16.beta.)-: Human health tier I assessment
法規制情報
安全データ
- wgk
- 3
- rtecs
- TU4056500
- 毒性
- LD50 orl-rat: 1877 mg/kg DRUGAY -,1075,90
- hs_code
- 29372290
- risk_code
- 22
- 化審法
- (9)-1520
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 OralRepr. 1BSTOT RE 2
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
MeSH Pharmacological Classification
A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system.
用途と製造
応用分野
用途副腎皮質ホルモン剤です。糖 質コルチコイドの 16α 位にメチル基が付加 することで、電解質作用抑制作用を示します。 鉱質コルチコイド作用を弱めた性質を有して います。
サプライヤー50 社
補足説明
定義ChEBI: An organic sodium salt that is the disodium salt of betamethasone phosphate.
関連反応
関連ノート
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