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기본 정보
- CAS
99189-60-3- 표준 SMILES
NC(=O)CC1(CC(=O)O)CCCCC1- InChIKey
QJGSJXLCJRXTRY-UHFFFAOYSA-N- 분자식
- C10H17NO3
- 평균 분자량
- 199.25 g/mol
- 단동위원소 질량
- 199.1208434
이름 및 식별자
- 우선 이름
- 1,1-Cyclohexanediacetic acid monoamide
- IUPAC
- 2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid
- 현지명
- 1,1-사이클로헥산디아세틱 산 모노아미드
- 영어명
- 1,1-Cyclohexanediacetic acid mono amide
- 분자식
- C10H17NO3
- 분자량
- 199.25
이름 및 동의어
99189-60-31,1-Cyclohexanediacetic acid monoamide2-(1-(2-amino-2-oxoethyl)cyclohexyl)acetic acid2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acidCyclohexaneacetic acid, 1-(2-amino-2-oxoethyl)-Q2L6GJL8MXDTXSID70349837RefChem:71000DTXCID10300907449-430-4619-402-8EC 619-402-8
이름 더 보기
1,1-사이클로헥산디아세틱산모노아미드1,1-시클로헥산디아세트산모노아미드CAMCAM (1,1-Cyclohexane diacetic acid monoamide)CAMIPHKDCALMCALM1
UNII-Q2L6GJL8MX1,1-CYCLOHEXANEDIACETIC ACID MONO AMIDEMFCD02181086[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid2-(1-CARBAMOYLMETHYL-CYCLOHEXYL)-ACETAMIDE3,3-Pentamethyleneglutaramic acid2-[(carbamoylmethyl)cyclohexyl]acetic acid1-(Carbamoylmethyl)cyclohexaneacetic Acid
데이터베이스 식별자
- CAS
99189-60-3- PubChem CID
- 665664
- DTXSID
DTXSID70349837- ChEMBL
CHEMBL1342567- UNII
- Q2L6GJL8MX
- EC Number
- 449-430-4、619-402-8
- Nikkaji
- J2.651.243C
물성
구조 계산 물성보충 중
- XLogP
- 1.2
- 극성 표면적
- 80.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 232
물리화학적 성질
- 녹는점
- 141 · 141-146 °C (lit.)
- 끓는 점
- 443.6 · 443.6±18.0 °C(Predicted)
- 밀도
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.72 · 4.72±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- 생물학적 소스
- human
- InChI
- InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
- InChIKey
- QJGSJXLCJRXTRY-UHFFFAOYSA-N
- SMILES
- C1(CC(N)=O)(CC(O)=O)CCCCC1
- LogP
- 0.73 at · 0.73 at 22℃ and pH3
화학적 성질
White powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 4 reports by companies.；There is 1 notification provided by 1 of 4 reports by companies with hazard statement code(s).；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.
유해성 정보
Regulatory Information
Status: Active Update: 25-02-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4682；Status: Active Update: 15-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1514；Status: Active Update: 26-02-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4730；Status: Active Update: 11-03-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/9826
Status: Active Update: 01-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4661
Hazard Classes and CategoriesSkin Irrit. 2 (25%)；Eye Irrit. 2A (25%)；STOT SE 3 (25%)
규제 정보
화학 및 산업
응용 분야
용도1,1-Cyclohexanediacetic acid monoamide is an impurity of Gabapentin (G117250), an amino acid structurally related to γ-Aminobutyric Acid (GABA), designed to cross the blood brain barrier.Gabapentin is used as an anticonvulsant.
일반 설명1,1-Cyclohexanediacetic acid monoamide, also known as gabapentin amide, has neurological properties. It is an important intermediate formed during the synthesis of a potential antiepileptic drug, gabapentin.
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