3-Aminocyclohexanecarboxylic acid

HCID 544887

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 25912-50-9
표준 SMILES: NC1CCCC(C(=O)O)C1
InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N
분자식: C7H13NO2
평균 분자량: 143.18 g/mol
단동위원소 질량: 143.09462866

이름 및 식별자

우선 이름: 3-Aminocyclohexanecarboxylic acid
IUPAC: 3-aminocyclohexane-1-carboxylic acid
영어명: 3-Aminocyclohexanecarboxylic acid
분자식: C7H13NO2
분자량: 143.18

이름 및 동의어

3-Aminocyclohexanecarboxylic acidDTXSID80337826RefChem:497730DTXCID1028891338541-66-125912-50-93-aminocyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-amino-MFCD000595623-aminocyclohexanecarboxylicacid3-aminocyclohexane-carboxylic acidSCHEMBL296453

이름 더 보기

1-Amino-3-carboxycyclohexane-Aminocyclohexanecarboxylic acid3-Aminocyclhexanecarboxylic Acid3-aminocyclohexane-1-carboxylicaci3-AMINOCYCLOHEXANECARBOXYLIC ACID 95+%3-Aminocyclohexanecarboxylic Acid 3-Aminocyclohexanecarboxylic acid USP/EP/BP

DTXSID509012703-Amino-cyclohexanecarboxylic acidSTR04646SB13086SB22817(1R,3S)-3-Amino-cyclohexanecarboxylic acid(1S,3R)-3-Amino-cyclohexanecarboxylic acidEN300-62261

데이터베이스 식별자

CAS: 25912-50-9、34583-99-8
PubChem CID: 544887
ChEMBL: CHEMBL346013
EC Number: 675-677-4
Nikkaji: J207.928C

물성

구조 계산 물성

XLogP: -2.2
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 285 °C · 285 °C
끓는 점: 280 · 280.0±33.0 °C(Predicted)
밀도: 1.133 · 1.133±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
수용성: 물에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.23 · 4.23±0.13(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC(N)C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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.