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62893-24-7 molecular structure
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(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid

ChemBase ID: 150204
Molecular Formular: C15H17N3O6
Molecular Mass: 335.31198
Monoisotopic Mass: 335.11173528
SMILES and InChIs

SMILES:
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O
Canonical SMILES:
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O
InChI:
InChI=1S/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1
InChIKey:
IPARGUVYMOMVNU-LLVKDONJSA-N

Cite this record

CBID:150204 http://www.chembase.cn/molecule-150204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid
IUPAC Traditional name
(R)-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)(4-hydroxyphenyl)acetic acid
Synonyms
(R)-(-)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid
(2R)-2-[(4-ETHYL-2,3-DIOXOPIPERAZINYL)CARBONYLAMINO]-2-(4-HYDROXYPHENYL)ACETIC ACID
氧哌嗪酸
CAS Number
62893-24-7
MDL Number
MFCD00792472
PubChem SID
162244365
24870844
PubChem CID
2733657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.279106  H Acceptors
H Donor LogD (pH = 5.5) -2.2344482 
LogD (pH = 7.4) -3.4656947  Log P -0.031739358 
Molar Refractivity 81.1154 cm3 Polarizability 31.112505 Å3
Polar Surface Area 127.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -85°, c = 1 in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H17N3O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 472905 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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