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1,1-Cyclobutanedicarboxylic acid

HCID 2568
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
5445-51-2
표준 SMILES
O=C(O)C1(C(=O)O)CCC1
InChIKey
CCQPAEQGAVNNIA-UHFFFAOYSA-N
분자식
C6H8O4
평균 분자량
144.12 g/mol
단동위원소 질량
144.04225873

이름 및 식별자

우선 이름
1,1-Cyclobutanedicarboxylic acid
IUPAC
cyclobutane-1,1-dicarboxylic acid
영어명
1,1-Cyclobutanedicarboxylic acid
분자식
C6H8O4
분자량
144.13

이름 및 동의어

1,1-Cyclobutanedicarboxylic acid5445-51-2Cyclobutane-1,1-dicarboxylic acidH2cbdca1,1-dicarboxycyclobutanePV866VZU2UEINECS 226-651-2NSC 22073NSC-22073DTXSID2063892CHEBI:356911-CARBOXYCYCLOBUTANECARBOXYLIC ACID
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
0.4
극성 표면적
74.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
10
형식 전하
0
복잡도
164

물리화학적 성질

녹는점
158 °C · 158 °C(lit.)
끓는 점
222.71 °C · 222.71°C (rough estimate)
밀도
1.3217 · 1.3217 (rough estimate)
굴절률
1.58 · 1.5800 (estimate)
저장 조건
30 °C · Store below +30°C.
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
1 · pK1:3.13 ;pK2:5.88 (25°C)
물리적 상태
미세 결정성 분말
색상
하얀색
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
NIST
1 · 1,1-Cyclobutanedicarboxylic acid(5445-51-2)
EPA
1 · 1,1-Cyclobutanedicarboxylic acid (5445-51-2)

화학적 성질

white fine crystalline powder

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 2건

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%)

독성 정보

Effects During Pregnancy and Lactation · 1건

◉ 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.

화학 및 산업

용도 및 제조

General Manufacturing Information1,1-Cyclobutanedicarboxylic acid: ACTIVE

상·하류 제품 정보

상류 원료

나트륨 에톡시드메틸산 나트륨디에틸 아조디카복실산브롬1-브로모-3-클로로프로페인

하류 제품

ZENIPLATIN시클로부탄복실산Carboplatin엔로플라틴Diethyl 1,1-cyclobutanedicarboxylate2-아자스피로[3.3]헵탄시아노사이클로부탄Cyclobutanecarbonyl chlorideCyclobutanemethanol

공급사100 곳

관련 반응

8건
반응 기록 만들기
HRID 445459 반응식
HRID 445459반응물로uspto-grants-2013_07
HRID 455813 반응식
HRID 455813반응물로uspto-grants-2013_07
HRID 562981 반응식
HRID 562981반응물로uspto-grants-2011_11
HRID 705618 반응식
HRID 705618반응물로uspto-grants-2015_11
HRID 1145661 반응식
HRID 1145661반응물로Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1245561 반응식
HRID 1245561반응물로uspto-grants-2006_10
HRID 1924141 반응식
HRID 1924141반응물로uspto-grants-2012_05
HRID 2106108 반응식
HRID 2106108반응물로uspto-grants-2009_08

화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

규제 정보

Regulatory Information · 2건

Chemical: 1,1-Cyclobutanedicarboxylic acid

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

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
GU1335000
ridadr
UN 3261 8/PG 2
HS 번호
29172000
risk_code
34
hazard_code
C
safety_code
26-36/37/39-45-28A
포장분류
III
위험 등급
8
위험 참고 사항
Corrosive
Hazard Classifications
Skin Corr. 1B
스토리지 클래스
8A - Combustible corrosive hazardous materials
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