3-Amino-1-adamantanol (HCID 658645)

이름 및 식별자

우선 이름: 3-Amino-1-adamantanol
IUPAC: 3-aminoadamantan-1-ol
영어명: 3-Amino-1-adamantanol
분자식: C10H17NO
분자량: 167.25

이름 및 동의어

702-82-93-Amino-1-adamantanolDTXSID00349729RefChem:496782DTXCID003007993-aminoadamantan-1-ol3-amino-1-hydroxyadamantane1-amino-3-adamantanol3-amino-adamantanol1-Amino-3-hydroxyadamantaneMFCD01821204(5r,7s)-3-aminoadamantan-1-ol

이름 더 보기

4-aminoadamantan-1-ol3-Amino-1-admantanol3-Amino-1-AdamantanamineC1oH17NOAKOS BB-9784

1-aminoadamantane-3-ol3-hydroxyadamantane amineTricyclo[3.3.1.13,7]decan-1-ol, 3-amino-3-hydroxy-1-aminoadamantaneOprea1_650197AKOS0002838193-AMino-1-adaMantanol HydratePB47584

데이터베이스 식별자

CAS: 702-82-9
PubChem CID: 658645
DTXSID: DTXSID00349729
ChEMBL: CHEMBL1624488
UNII: T4RV3CEQ35
EC Number: 615-098-6

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 46.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 212

물리화학적 성질

녹는점: 265 °C · 265 °C (dec.)(lit.)
끓는 점: 266.8 · 266.8±23.0 °C(Predicted)
밀도: 1.252 · 1.252±0.06 g/cm3(Predicted)
인화점: 230 °F · 230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 15.07 · 15.07±0.40(Predicted)
색상: 흰색에서 노란색으로
수용성: 유기 용매에 용해되고 물에 용해되지 않습니다.
InChI: InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2
InChIKey: DWPIPTNBOVJYAD-UHFFFAOYSA-N
SMILES: C12(O)CC3CC(CC(N)(C3)C1)C2

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 InformationStatus: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25184

Hazard Classes and CategoriesAcute Tox. 4 (10%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

규제 정보

Regulatory InformationStatus: Active Update: 16-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25184

안전 데이터

wgk: 3
HS 번호: 29221990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요3-Amino-1-adamantanol is an important adamantane drug intermediate mainly used in the synthesis of inhibitors with antihyperglycaemic properties for the preparation of Vildagliptin, a dipeptidyl peptidase 4 (DPP-4) inhibitor used in the treatment of type 2 diabetes.

용도As reagent, 3-Amino-1-hydroxyadamantane can be used in the preparation of Vildagliptin.