1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid
기본 정보
- CAS
1281568-83-9- 표준 SMILES
CC(C)C(=O)NCC1(CC(=O)O)CCCCC1- InChIKey
BIFNREJZYCIQIQ-UHFFFAOYSA-N- 분자식
- C13H23NO3
- 평균 분자량
- 241.33 g/mol
- 단동위원소 질량
- 241.1677936
이름 및 식별자
- 우선 이름
- 1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid
- IUPAC
- 2-[1-[(2-methylpropanoylamino)methyl]cyclohexyl]acetic acid
- 영어명
- Gabapentin Impurity 6
- 분자식
- C13H23NO3
- 분자량
- 241.33
이름 및 동의어
1281568-83-9STA9GM2VHKUNII-STA9GM2VHK1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid2-(1-((2-Methylpropanamido)methyl)cyclohexyl)acetic acid1-(((2-Methyl-1-oxopropyl)amino)methyl)cyclohexaneacetic acidCyclohexaneacetic acid, 1-(((2-methyl-1-oxopropyl)amino)methyl)-1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneaceticAcid2-(1-(Isobutyramidomethyl)cyclohexyl)acetic acidAKOS0109257291-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid; Cyclohexaneacetic acid, 1-[[(2-methyl-1-oxopropyl)amino]methyl]-; 1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic acid; 2-[1-[(2-Methylpropanoylamino)methyl]cyclohexyl]acetic Acid; 2-[1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexyl]acetic AcidGabapentin Impurity 6
이름 더 보기
Gabapentin Impurity 16Gabapentin acid ImpurityCyclohexaneacetic acid, 1-[[(2-methyl-1-oxopropyl)amino]methyl]-
데이터베이스 식별자
- CAS
1281568-83-9- PubChem CID
- 61660406
- UNII
- STA9GM2VHK
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 66.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 280
물리화학적 성질
- 끓는 점
- 448.9 · 448.9±18.0 °C(Predicted)
- 밀도
- 1.047 · 1.047±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.72 · 4.72±0.10(Predicted)
화학 및 산업
응용 분야
용도1-[[(2-Methyl-1-oxopropyl)amino]methyl]cyclohexaneacetic Acid is derived from Gabapentin (G117250), which is an amino acid structurally related to γ-Aminobutyric Acid (GABA), designed to cross the blood brain barrier. Used as an anticonvulsant. Also, it is an impurity formed in the synthesis of [1-[[(α-isobutanoyloxyethoxy)carbonyl]aminomethyl]-1-cyclohexane Acetic Acid.
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