1-페닐-1,3,8-트리아자스피로[4.5]디칸-4-온

1-Phenyl-1,3,8-triazaspiro(4.5)decan-4-one

HCID 70556CAS 1021-25-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1NCN(c2ccccc2)C12CCNCC2
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
분자식: C13H17N3O
평균 분자량: 231.29 g/mol
단동위원소 질량: 231.13716216

이름 및 식별자

우선 이름: 1-Phenyl-1,3,8-triazaspiro(4.5)decan-4-one
IUPAC: 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
현지명: 1-페닐-1,3,8-트리아자스피로[4.5]디칸-4-온
영어명: 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one
분자식: C13H17N3O
분자량: 231.29

이름 및 동의어

1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one1021-25-6SpirodecanoneDTXSID001446351-Phenyl-1,3,8-triazaspiro(4.5)decan-4-oneRefChem:888842DTXCID1067126213-819-51-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one1,3,8-Triazaspiro[4.5]decan-4-one, 1-phenyl-MFCD00005977CHEMBL309711

이름 더 보기

1-페닐-1,3,8-트라이아자스파이로[4.5]데칸-4-온1-페닐-1,3,8-트리아자스피로[4.5]디칸-4-온1-페닐-1,3,8-트리아자스피로[4.5]DECAN-4-ONEFluspirilene Impurity 51-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one,95%>=96.0% (HPLC)BML-280 intermediateLABOTEST-BB LT008475641-Phenyl-1,3,8-triazaspiro[4.5purum4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane

1-Phenyl-1,3,8-triazaspiro[4,5]decan-4-one4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-one1-Phenyl-1,3,8-triaza-spiro[4,5]decan-4-oneEINECS 213-819-5NSC 96918SPIPERONE_met034A1ABU

데이터베이스 식별자

CAS: 1021-25-6
PubChem CID: 70556
DTXSID: DTXSID00144635
ChEMBL: CHEMBL309711
EC Number: 213-819-5
Nikkaji: J217.144I

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 44.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 293

실험 및 물리화학적 성질

Collision Cross Section151.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 188 · 188-191 °C
끓는 점: 373.38 °C · 373.38°C (rough estimate)
밀도: 1.0744 · 1.0744 (rough estimate)
굴절률: 1.57 · 1.5700 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 15.08 · 15.08±0.20(Predicted)
물리적 상태: 고체
색상: 흰색에서 옅은 베이지까지
InChI: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C2(CCNCC2)C(=O)NC1

화학적 성질

beige to light brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,3,8-Triazaspiro4.5decan-4-one, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)