3-하이드록시-α-옥소아다만탄-1-아세트산

2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid

HCID 10466193

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 709031-28-7
표준 SMILES: O=C(O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: UDKIRRNUAXWHTO-UHFFFAOYSA-N
분자식: C12H16O4
평균 분자량: 224.25 g/mol
단동위원소 질량: 224.10485899

개요

See also: (3-Hydroxy-1-adamantyl)(oxo)acetic acid (annotation moved to).

이름 및 식별자

우선 이름: 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid
IUPAC: 2-(3-hydroxy-1-adamantyl)-2-oxoacetic acid
현지명: 3-하이드록시-α-옥소아다만탄-1-아세트산
영어명: 3-hydroxy- α-oxoadamantane-1-acetic acid
분자식: C12H16O4
분자량: 224.26

이름 및 동의어

2-(3-HYDROXY-1-ADAMANTYL)-2-OXOACETIC ACIDRefChem:455604709031-28-72-(3-Hydroxyadamantan-1-yl)-2-oxoacetic acidMFCD131859133-Hydroxy-alpha-oxotricyclo[3.3.1.13,7]decane-1-acetic acid3-hydroxy- alpha-oxoadamantane-1-acetic acidTricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-a-oxo-2-(3-hydroxy-1-adamantyl)-2-oxo-acetic AcidSaxagliptin INT 4(3-HYDROXYADAMANTAN-1-YL)(OXO)ACETIC ACIDSCHEMBL159741

이름 더 보기

3-하이드록시-α-옥소아다만탄-1-아세트산Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-α-oxo-EOS-60798Saxagliptin Impurity 892-(3-Hydroxyadamantan-1-yl)Aditoprim Impurity 1 (Metioprim)hydroxy-α-oxoadamantane-1-acetic acid3- hydroxy-α-oxamantane - 1-acetic acid(3-hydroxy-1-adamantyl)(oxo)acetic acid3-hydroxy- α-oxoadamantane-1-acetic acid

3-hydroxyadamantaneglyoxylic acidSCHEMBL14455208DTXSID10440377UDKIRRNUAXWHTO-UHFFFAOYSA-NAKOS016010210AC-26401AS-94571hydroxy-alpha-oxoadamantane-1-acetic acid

데이터베이스 식별자

CAS: 709031-28-7
PubChem CID: 10466193
DTXSID: DTXSID10440377

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 359

물리화학적 성질

녹는점: 164 · 164-165 ºC
끓는 점: 366.5 · 366.5±21.0 °C(Predicted)
밀도: 1.477 · 1.477
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.54 · 2.54±0.54(Predicted)
InChI: InChI=1S/C12H16O4/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-8,16H,1-6H2,(H,14,15)
InChIKey: UDKIRRNUAXWHTO-UHFFFAOYSA-N
SMILES: C(C12CC3CC(CC(C3)(O)C1)C2)(=O)C(=O)O

안전 및 규제

안전 데이터

HS 번호: 2902190000

화학 및 산업

응용 분야

용도2-(3-Hydroxyadamantan-1-yl)-2-oxoacetic Acid can be used as reactant/reagent for preparation method of saxagliptin intermediate (S)-N-tert-butoxycarbonyl-3-hydroxy-1-adamantyl-D-glycine by enzymic synthesis in presence of aminotransferase.