CAS 42711-75-1 3-Hydroxyadamantane-1-carboxylic acid (HCID 2736518)

기본 정보

CAS: 42711-75-1
표준 SMILES: O=C(O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: CJJMAWPEZKYJAP-UHFFFAOYSA-N
분자식: C11H16O3
평균 분자량: 196.24 g/mol
단동위원소 질량: 196.10994437

이름 및 식별자

우선 이름: 3-Hydroxyadamantane-1-carboxylic acid
IUPAC: 3-hydroxyadamantane-1-carboxylic acid
영어명: 3-Hydroxy-1-AdaMantane Carboxylic Acid
분자식: C11H16O3
분자량: 196.24

이름 및 동의어

3-Hydroxyadamantane-1-carboxylic acid42711-75-1DTXSID90371418RefChem:279945DTXCID60322452624-471-23-hydroxy-1-adamantanecarboxylic acid3-hydroxyadamantanecarboxylic acidMFCD001939293-Hydroxy-adamantane-1-carboxylic acidMaybridge1_002102STK519364

이름 더 보기

AKOS BC-0508TIMTEC-BB SBB0101133-Hydroxyl adamantane3-Carboxyadamantan-1-ol3-HYDROXYADAMANTANCARBOXYLIC ACID3-hydroxy-1-adamantanecarboxylate

CS-W001570HY-W0015703-hydroxy adamantane-1-carboxylic acidSY0170651-Carboxy-3-adamantanol(1r,5R,7S)-3-hydroxyadamantane-1-carboxylic acidF0405-00313-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid

데이터베이스 식별자

CAS: 42711-75-1
PubChem CID: 2736518
DTXSID: DTXSID90371418
EC Number: 624-471-2

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 283

물리화학적 성질

녹는점: 203 °C · 203 °C
끓는 점: 357.2 · 357.2±25.0 °C(Predicted)
밀도: 1.419 · 1.419±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.6 · 4.60±0.40(Predicted)
색상: 회백색
InChI: InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)
InChIKey: CJJMAWPEZKYJAP-UHFFFAOYSA-N
SMILES: C12(C(O)=O)CC3CC(CC(O)(C3)C1)C2

화학적 성질

White to yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (83%)

안전 데이터

wgk: 3
HS 번호: 29181990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37/39-24/25
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Hydroxy-1-AdaMantane Carboxylic Acid is used in the synthesis of potent pyridyl amide/sulfonamide inhibitors of 11β-HSD-1 which could be applied to a treatment of ulcers or in hormone therapy treatments relating t o cortisol.