CAS 691882-47-0 4-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1) (HCID 11552485)

기본 정보

CAS: 691882-47-0
표준 SMILES: CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1.O=C(O)c1ccc(O)cc1
InChIKey: IRKXQKVFYQCFHO-IDAJZJLDSA-N
분자식: C21H28N2O4
평균 분자량: 372.5 g/mol
단동위원소 질량: 372.20490738

이름 및 식별자

우선 이름: 4-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)
IUPAC: 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine

이름 및 동의어

691882-47-04-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-(5-(1-methylethoxy)-3-pyridinyl)-4-penten-2-amine (1:1)4-hydroxy-benzoic acid, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)RefChem:523945642-440-1WA266WB4MHIspronicline p-hydroxybenzoateSCHEMBL578852IRKXQKVFYQCFHO-IDAJZJLDSA-NIspronicline p-hydroxybenzoic acid salt(2S)-(4E)-N-methyl-5-(5-isopropoxy-3-pyridinyl)-4-penten-2-amine p-hydroxybenzoateBenzoic acid, 4-hydroxy-, compd. with (2S,4E)-N-methyl-5-[5-(1-methylethoxy)-3-pyridinyl]-4-penten-2-amine (1:1)

데이터베이스 식별자

CAS: 691882-47-0
PubChem CID: 11552485
UNII: WA266WB4MH
EC Number: 642-440-1

물성

구조 계산 물성

극성 표면적: 91.7 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 27
형식 전하: 0
복잡도: 353

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 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.