3-(Carbamoylmethyl)-5-methylhexanoic acid

HCID 10867083

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 181289-15-6
표준 SMILES: CC(C)CC(CC(N)=O)CC(=O)O
InChIKey: NPDKTSLVWGFPQG-UHFFFAOYSA-N
분자식: C9H17NO3
평균 분자량: 187.24 g/mol
단동위원소 질량: 187.1208434

이름 및 식별자

우선 이름: 3-(Carbamoylmethyl)-5-methylhexanoic acid
IUPAC: 3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
영어명: 3-Carbamoymethyl-5-methylhexanoic acid
분자식: C9H17NO3
분자량: 187.24

이름 및 동의어

181289-15-63-(Carbamoylmethyl)-5-methylhexanoic acidRefChem:494523605-922-23-(2-Amino-2-oxoethyl)-5-methylhexanoic acid3-Carbamoymethyl-5-methylhexanoic acidHexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-MFCD08457698rac-Pregabalin Impurity IIIPregabalin Impurity 10(+/-)-3-(Carbamoylmethyl)-5-methylhexanoic acidPregabalin Impurity 76

이름 더 보기

Pregabalin intermediateIsobutylglutarmonoamidePregabalin 3-Carbamoylmethyl Racemate3-(2-Amino-2-oxoethyl)-5-methylhexanoic3-(Carbamoylmethyi-5-methyl hexanoic acid3-Carbamoymethyl-5-methylhexanoic acid: 3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid3-Carbamoymethyl-5-m（3-(2-Amino-2-oxoethyl)-5-

3-?(2-?Amino-?2-?oxoethyl)?-?5-?methylhexanoic AcidPregabalin USP RC Isobutylglutarmonoamide3-(2-Amino-2-oxoethyl)-5-methylhexanoicacid3-(2-amino-2-oxo-ethyl)-5-methyl-hexanoic acidSCHEMBL66407695C8TEG55VDTXSID60446389NPDKTSLVWGFPQG-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 181289-15-6
PubChem CID: 10867083
DTXSID: DTXSID60446389
UNII: 95C8TEG55V
EC Number: 605-922-2

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 80.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 13
형식 전하: 0
복잡도: 189

물리화학적 성질

녹는점: 106 · 106-108°C
끓는 점: 401.9 · 401.9±28.0 °C(Predicted)
밀도: 1.08 · 1.080±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.68 · 4.68±0.10(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 소분자 약용
InChI: InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)
InChIKey: NPDKTSLVWGFPQG-UHFFFAOYSA-N
SMILES: C(O)(=O)CC(CC(N)=O)CC(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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