CAS 914612-23-0 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidine (HCID 25324046)

기본 정보

CAS: 914612-23-0
표준 SMILES: Clc1ncnc2c1CN(Cc1ccccc1)CC2
InChIKey: RPJAAZOTUXKSEV-UHFFFAOYSA-N
분자식: C14H14ClN3
평균 분자량: 259.73 g/mol
단동위원소 질량: 259.08762513

이름 및 식별자

우선 이름: 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidine
IUPAC: 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
현지명: 6-BENZYL-4-CHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]피리미딘
영어명: 6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
분자식: C14H14ClN3
분자량: 259.73

이름 및 동의어

6-benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine914612-23-0DTXSID106495856-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido(4,3-d)pyrimidineRefChem:307264DTXCID30600335812-446-0C14H14ClN36-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidineMFCD082739296-benzyl-4-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidineSCHEMBL322777

이름 더 보기

6-BENZYL-4-CHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]피리미딘CIVENTICHEM CV-53096-benzyl-4-chloro-56-Benzyl-4-chloro-5,6,7,8...-BENZYL-4-CHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINEPyrido[4,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-6-(phenylmethyl)-6-BENZYL-4-CHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE ISO 9001：2015 REACH

MFCD14586403BCP3SCHEMBL30767848CS-D0467AKOS015851141GS-6336PB10542AC-22775

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 29 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 268

물리화학적 성질

끓는 점: 396.6 · 396.6±42.0 °C(Predicted)
밀도: 1.273 · 1.273±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 5.01 · 5.01±0.20(Predicted)
InChI: InChI=1S/C14H14ClN3/c15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKey: RPJAAZOTUXKSEV-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2CN(CC3=CC=CC=C3)CCC2=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.