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1,1-シクロブタンジカルボン酸

1,1-Cyclobutanedicarboxylic acid

HCID 2568
ノート反応
基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
5445-51-2
標準SMILES
O=C(O)C1(C(=O)O)CCC1
InChIKey
CCQPAEQGAVNNIA-UHFFFAOYSA-N
分子式
C6H8O4
平均分子量
144.12 g/mol
単同位体質量
144.04225873

名称と識別子

優先名称
1,1-Cyclobutanedicarboxylic acid
IUPAC
cyclobutane-1,1-dicarboxylic acid
現地名
1,1-シクロブタンジカルボン酸
英語名
1,1-Cyclobutanedicarboxylic acid
分子式
C6H8O4
分子量
144.13

名称と別名

1,1-Cyclobutanedicarboxylic acid5445-51-2Cyclobutane-1,1-dicarboxylic acidH2cbdca1,1-dicarboxycyclobutanePV866VZU2UEINECS 226-651-2NSC 22073NSC-22073DTXSID2063892CHEBI:356911-CARBOXYCYCLOBUTANECARBOXYLIC ACID
名称をさらに表示
1,1-シクロブタンジカルボン酸1,1-ジカルボキシシクロブタンシクロブタン-1,1-ジカルボン酸1,1‐シクロブタンジカルボン酸1,1-シクロブタンジカルボン酸, 99%1-Cyclobutanedicarboxylic acid226-651-21,1-CyclobutanedicarCarboplatin Impurity 1Carboplatin impurity Bobutane-1,1-dicarboxyL
RefChem:70999DTXCID5041724CCQPAEQGAVNNIA-UHFFFAOYSA-NInChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10Cyclobutanedicarboxylic acidMFCD00001325Carboplatin EP Impurity BCarboplatin Impurity 5

データベース識別子

CAS
5445-51-2
PubChem CID
2568
DTXSID
DTXSID2063892
ChEMBL
CHEMBL1162546
ChEBI
CHEBI:35691
UNII
PV866VZU2U
EC Number
226-651-2
Nikkaji
J208.210A

物性

構造計算による物性

XLogP
0.4
極性表面積
74.6 Ų
水素結合供与体数
2
水素結合受容体数
4
回転可能結合数
2
重原子数
10
形式電荷
0
複雑度
164

物理化学的性質

融点
158 °C · 158 °C(lit.)
沸点
222.71 °C · 222.71°C (rough estimate)
比重(密度)
1.3217 · 1.3217 (rough estimate)
屈折率
1.58 · 1.5800 (estimate)
貯蔵温度
30 °C · Store below +30°C.
溶解性
DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka)
1 · pK1:3.13 ;pK2:5.88 (25°C)
外見
微結晶性粉末
色
白い
BRN
2046031 · 2046031
InChI
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChIKey
CCQPAEQGAVNNIA-UHFFFAOYSA-N
SMILES
C1(C(O)=O)(C(O)=O)CCC1
CAS データベース
5445 · 5445-51-2(CAS DataBase Reference)
NISTの化学物質情報
1 · 1,1-Cyclobutanedicarboxylic acid(5445-51-2)
EPAの化学物質情報
1 · 1,1-Cyclobutanedicarboxylic acid (5445-51-2)

化学的性質

white fine crystalline powder

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 1.2% (1 of 83) of reports.

Danger

H314 (98.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (27.7%): Causes serious eye damage [Danger Serious eye damage/eye 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 83 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 83 reports by companies.;There are 4 notifications provided by 82 of 83 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

Regulatory Information · 2 件

Chemical: 1,1-Cyclobutanedicarboxylic acid

Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25854

Hazard Classes and CategoriesSkin Corr. 1C (98.8%);Eye Dam. 1 (27.7%)

毒性情報

Effects During Pregnancy and Lactation · 1 件

◉ Summary of Use during Lactation;After carboplatin administration to nursing mothers, excretion of platinum into milk occurs. The exact forms and toxicities of platinum excreted into breastmilk are not known. The nursing infant would receive platinum compounds orally rather than intravenously and oral absorption of platinum compounds by infants is not known. Platinum in milk may increase with repeated courses of chemotherapy. Most sources consider that mothers receiving antineoplastic therapy should not breastfeed, especially with alkylating agents such as cisplatin. It is probably not safe to breastfeed during carboplatin therapy, and breastfeeding should be discontinued. Resuming breastfeeding 3 weeks after the last dose of cisplatin has been done safely in one case.;Chemotherapy may adversely affect the normal microbiome and chemical makeup of breastmilk. Women who receive chemotherapy during pregnancy are more likely to have difficulty nursing their infant.;◉ Effects in Breastfed Infants;Relevant published information was not found as of the revision date.;◉ Effects on Lactation and Breastmilk;A telephone follow-up study was conducted on 74 women who received cancer chemotherapy at one center during the second or third trimester of pregnancy to determine if they were successful at breastfeeding postpartum. Only 34% of the women were able to exclusively breastfeed their infants, and 66% of the women reported experiencing breastfeeding difficulties. This was in comparison to a 91% breastfeeding success rate in 22 other mothers diagnosed during pregnancy, but not treated with chemotherapy. Other statistically significant correlations included: 1. mothers with breastfeeding difficulties had an average of 5.5 cycles of chemotherapy compared with 3.8 cycles among mothers who had no difficulties; and 2. mothers with breastfeeding difficulties received their first cycle of chemotherapy on average 3.4 weeks earlier in pregnancy. Of the 3 women who received a regimen containing the similar drug, cisplatin, 1 had breastfeeding difficulties.

化学と産業

用途と製造

General Manufacturing Information1,1-Cyclobutanedicarboxylic acid: ACTIVE

応用分野

用途有機合成原料。

上流・下流製品情報

上流原料

ナトリウムエトキシドナトリウムメトキシドアゾジカルボン酸ジエチル臭素1-ブロモ-3-クロロプロパン

下流製品

ゼニプラチンシクロブタンカルボン酸カルボプラチンエンロプラチン1,1-シクロブタンジカルボン酸ジエチル2-アザスピロ[3.3]ヘプタンシクロブタンカルボニトリル

関連反応

8 件
反応記録を作成
HRID 445459 の反応式
HRID 445459反応物としてuspto-grants-2013_07
HRID 455813 の反応式
HRID 455813反応物としてuspto-grants-2013_07
HRID 562981 の反応式
HRID 562981反応物としてuspto-grants-2011_11
HRID 705618 の反応式
HRID 705618反応物としてuspto-grants-2015_11
HRID 1145661 の反応式
HRID 1145661反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1245561 の反応式
HRID 1245561反応物としてuspto-grants-2006_10
HRID 1924141 の反応式
HRID 1924141反応物としてuspto-grants-2012_05
HRID 2106108 の反応式
HRID 2106108反応物としてuspto-grants-2009_08

化合物ノート

読み込み中…

このページの内容基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
化学的特性

法規制情報

Regulatory Information · 2 件

Chemical: 1,1-Cyclobutanedicarboxylic acid

Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25854

安全データ

wgk
3
tsca
TSCA listed
rtecs
GU1335000
ridadr
UN 3261 8/PG 2
hs_code
29172000
risk_code
34
hazard_code
C
hazard_note
Corrosive
safety_code
26-36/37/39-45-28A
hazard_class
8
packing_group
III
Hazard Classifications
Skin Corr. 1B
ストレージクラス
8A - Combustible corrosive hazardous materials
シクロブタンカルボニルクロリド
シクロブタンメタノール

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