3-Methyl-2-(phenylformamido)butanoic acid

HCID 226682

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2901-80-6
표준 SMILES: CC(C)C(NC(=O)c1ccccc1)C(=O)O
InChIKey: MIYQNOPLWKCHED-UHFFFAOYSA-N
분자식: C12H15NO3
평균 분자량: 221.25 g/mol
단동위원소 질량: 221.10519334

이름 및 식별자

우선 이름: 3-Methyl-2-(phenylformamido)butanoic acid
IUPAC: 2-benzamido-3-methylbutanoic acid
영어명: 2-benzamido-3-methylbutanoic acid
분자식: C12H15NO3
분자량: 221.25

이름 및 동의어

3-methyl-2-(phenylformamido)butanoic acidRefChem:503621803-621-2Benzoyl-dl-valine2901-80-62-benzamido-3-methylbutanoic acidN-BenzoylvalineN-Benzoyl-dl-valineN-(phenylcarbonyl)valineMFCD00038283Valine, N-benzoyl-2-Benzoylamino-3-methyl-butyric acid

이름 더 보기

N-BENZOYL-DL-VALIFLAB-BB F1924-0012Benzoyl-DL-valine >BENZOYL-DL-VALINE USP/EP/BPbenzoyl-dextro,laevo-valine

2-(benzoylamino)-3-methylbutanoic acidOprea1_556734Oprea1_714359HMS1577M12STK07811480394-38-3benzoylvalineN-Benzoylvaline #

데이터베이스 식별자

CAS: 2901-80-6、5699-79-6
PubChem CID: 226682
DTXSID: DTXSID40280541
ChEMBL: CHEMBL1207037
EC Number: 803-621-2
Nikkaji: J274.654I

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 257

물리화학적 성질

녹는점: 132 °C · 132°C
끓는 점: 451.8 · 451.8±28.0 °C(Predicted)
밀도: 1.157 · 1.157±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 3.79 · 3.79±0.10(Predicted)
색상: 흰색에서 거의 흰색
LogP: 1.536 · 1.536 (est)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.