alpha-Cyclopentylmandelic acid

HCID 98283

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 427-49-6
표준 SMILES: O=C(O)C(O)(c1ccccc1)C1CCCC1
InChIKey: WFLUEQCOAQCQLP-UHFFFAOYSA-N
분자식: C13H16O3
평균 분자량: 220.26 g/mol
단동위원소 질량: 220.10994437

이름 및 식별자

우선 이름: alpha-Cyclopentylmandelic acid
IUPAC: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid
영어명: alpha-Cyclopentylmandelic acid
분자식: C13H16O3
분자량: 220.27

이름 및 동의어

427-49-6alpha-Cyclopentylmandelic acidCyclopentylphenylglycolic acidcyclopentylmandelic acidUNII-XY6HY5ZM28XY6HY5ZM28EINECS 207-047-8NSC-96637Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-NSC 96637.ALPHA.-CYCLOPENTYLMANDELIC ACID2-CYCLOPENTYL-2-HYDROXY-2-(PHENYL)ACETIC ACID

이름 더 보기

CYCLOPENTYL MANDELIC ACIDGlycopyrronium Bromide EP Impurity Jα-Cyclopentylmandelic acidMandelic acid, alpha-cyclopentylGlycopyrrolate Related CoMpound CCM ACIDpha-CycLTIMTEC-BB SBB010054Glycopyrronium impurity 4

GLYCOPYRRONIUM BROMIDE IMPURITY J [EP IMPURITY]BENZENEACETIC ACID, .ALPHA.-CYCLOPENTYL-.ALPHA.-HYDROXY-GLYCOPYRRONIUM BROMIDE IMPURITY J (EP IMPURITY)RefChem:111144(+-)-CYCLOPENTYLMANDELIC ACIDALPHA-CYCLOPENTYLMANDELIC ACID, (+-)-.ALPHA.-CYCLOPENTYLMANDELIC ACID, (+-)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid

데이터베이스 식별자

CAS: 427-49-6
PubChem CID: 98283
DTXSID: DTXSID601311832
ChEMBL: CHEMBL1602552
UNII: XY6HY5ZM28
EC Number: 207-047-8
Nikkaji: J196.107A

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 252

물리화학적 성질

녹는점: 144 · 144-150 °C
끓는 점: 110 °C · 110 °C (0.5 mmHg)
밀도: 1.247 · 1.247±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 3.53 · 3.53±0.25(Predicted)
물리적 상태: 고체
색상: 흰색에서 옅은 갈색까지
InChI: InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
InChIKey: WFLUEQCOAQCQLP-UHFFFAOYSA-N
SMILES: C(C1CCCC1)(C1C=CC=CC=1)(O)C(=O)O
LogP: 2.77 · 2.770 (est)

화학적 성질

white to beige powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.