노르사이클로벤자프린

Norcyclobenzaprine

HCID 9918

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 303-50-4
표준 SMILES: CNCCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: XECQQDXTQRYYBH-UHFFFAOYSA-N
분자식: C19H19N
평균 분자량: 261.4 g/mol
단동위원소 질량: 261.15174961

개요

3-(11-dibenzo[1,2-a:1',2'-e][7]annulenylidene)-N-methyl-1-propanamine is an organic tricyclic compound.

이름 및 식별자

우선 이름: Norcyclobenzaprine
IUPAC: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
현지명: 노르사이클로벤자프린
영어명: Norcyclobenzaprine
분자식: C19H19N
분자량: 261.36

이름 및 동의어

Norcyclobenzaprine303-50-4DesmethylcyclobenzaprineNorproheptatrien10,11-DehydronortriptylineT6X8KQ83F41-Propanamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-G-381885H-Dibenzo(a,d)cycloheptene-DELTA5,gamma-propylamine, N-methyl-RefChem:10925783-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amineN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine

이름 더 보기

노르사이클로벤자프린Nortriptyline ImpurityityNortriptyline Impurity 245-[3-(methylamino)propylidene]-5H-dibenzo[a,d]cycloheptene3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine (norcyclobenzaprine)

UNII-T6X8KQ83F43-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-1-propanamineDehydronortriptylinePrestwick_807Norcyclobenzaprine CRSN-DesmethylcyclobenzaprinePrestwick0_000513Prestwick1_000513

데이터베이스 식별자

CAS: 303-50-4
PubChem CID: 9918
DTXSID: DTXSID30952664
ChEMBL: CHEMBL1557167
ChEBI: CHEBI:93101
UNII: T6X8KQ83F4
EC Number: 172-189-9
Nikkaji: J747.857G

물성

구조 계산 물성

XLogP: 4.7
극성 표면적: 12 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 340

물리화학적 성질

끓는 점: 150 °C · 150 °C(Press: 0.1 Torr)
밀도: 1.106 · 1.106±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름에 용해됨
산도 계수 (pKa): 9.97 · 9.97±0.10(Predicted)
색상: 하얀색
주요 응용: 의약품(소분자)
InChI: 1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3
InChIKey: XECQQDXTQRYYBH-UHFFFAOYSA-N
SMILES: N(CCC=C1c2c(cccc2)C=Cc3c1cccc3)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

화학 및 산업

약리 정보

Metabolism/MetabolitesN-Desmethylcyclobenzaprine is a known human metabolite of cyclobenzaprine.

Tissue LocationsKidney

Cellular LocationsCytoplasm

응용 분야

용도Norcyclobenzaprine is an intermediate in the synthesis of Cyclobenzaprine N-β-D-Glucuronide (C987755). Cyclobenzaprine N-β-D-Glucuronide is a metabolite of Cyclobenzaprine.