1,2-사이클로펜탄디카르복실산

1,2-Cyclopentanedicarboxylate

HCID 89554CAS 1461-97-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C1CCCC1C(=O)O
InChIKey: ASJCSAKCMTWGAH-UHFFFAOYSA-N
분자식: C7H10O4
평균 분자량: 158.15 g/mol
단동위원소 질량: 158.0579088

개요

RN given refers to (trans)-isomer; RN for cpd without isomeric designation not available 12/90

이름 및 식별자

우선 이름: 1,2-Cyclopentanedicarboxylate
IUPAC: cyclopentane-1,2-dicarboxylic acid
영어명: trans-DL-1,2-Cyclopentanedicarboxylic acid
분자식: C7H10O4
분자량: 158.15

이름 및 동의어

1,2-CyclopentanedicarboxylateRefChem:58096321917-20-4cyclopentane-1,2-dicarboxylic acid50483-99-31,2-Cyclopentanedicarboxylic acidMFCD00108792NSC139994Maybridge1_00231917224-73-6(1R,2R)-1,2-Cyclopentanedicarboxylic acid(1S,2S)-1,2-Cyclopentanedicarboxylic acid

이름 더 보기

TRANS-1,2-CYCLOPENTANEDICARBOXYLIC ACID1,2-Cyclopentane DiforMic Acidtrans-DL-Cyclopentane-1,2-dicarbTranspentane-1,2-dicarboxylic acid1,2-cyclopentane dicarboxylic acidtrans-2-cyclopentanedicarboxylicacidrans-Cyclopentane-1,2-dicarboxylicaci1,2-CYCLOPENTANEDICARBOXYLIC ACID:98+%trans-Cyclopentane-1,2-dicarboxylic acidrans-DL-1,2-Cyclopentanedicarboxylic acid

DivK1c_001071SCHEMBL1527161,2-CyclopentanedicarboxylicaciSCHEMBL14875376HMS548B09cyclopentane-1,2-dicarboxylicacidACA48399CS-M0082

데이터베이스 식별자

CAS: 1461-97-8、21917-20-4、50483-99-3
PubChem CID: 89554
DTXSID: DTXSID40944515
EC Number: 633-363-4
Nikkaji: J1.353.654F

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 163 · 163-165 °C(lit.)
끓는 점: 46 · 46-49 °C(Press: 110 Torr)
밀도: 1.396 · 1.396±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO; 메탄올 에 용해됨
산도 계수 (pKa): 1 · pK1:3.96;pK2:5.85 (25°C)
물리적 상태: 고체
색상: 회백색
InChI: InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/s3
InChIKey: ASJCSAKCMTWGAH-GADJSHNENA-N
SMILES: [C@@H]1(C(O)=O)CCC[C@H]1C(O)=O |&1:0,7,r|
EPA: 1 · 1,2-Cyclopentanedicarboxylic acid, (1R,2R)-rel- (1461-97-8)

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2917200090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도trans-1,2-Cyclopentanedicarboxylic Acid is used as a reagent in the synthesis of isoxazoline and oxazoline analogs of CDA54 as voltage gated sodium channel blockers. trans-1,2-Cyclopentanedicarboxylic Acid is also a reagent in the preparation of cyclopentanedicarboxamide sodium channel blockers as a potential treatment for chronic pain.