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4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
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ChemBase ID:
172494
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Molecular Formular:
C14H18F3N3O5
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Molecular Mass:
365.3050296
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Monoisotopic Mass:
365.11985535
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SMILES and InChIs
SMILES:
C1=CC(=O)N(C1=O)CC1CCC(CC1)C(=O)NN.C(=O)(O)C(F)(F)F
Canonical SMILES:
OC(=O)C(F)(F)F.NNC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
InChI:
InChI=1S/C12H17N3O3.C2HF3O2/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17;3-2(4,5)1(6)7/h5-6,8-9H,1-4,7,13H2,(H,14,18);(H,6,7)
InChIKey:
QZSWNSOSRFZSEX-UHFFFAOYSA-N
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Cite this record
CBID:172494 http://www.chembase.cn/molecule-172494.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
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IUPAC Traditional name
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4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide; trifluoroacetic acid
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Synonyms
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SMCC-Hydrazide, MMCCH
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4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic Acid Hydrazide, 2,2,2-Trifluoroacetate
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4-(Maleimidomethyl)cyclohexane-1-carboxyl-hydrazide, Trifluoroacetic Acid
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.669884
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.18113269
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LogD (pH = 7.4)
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-0.17865129
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Log P
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-0.17861739
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Molar Refractivity
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66.5393 cm3
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Polarizability
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25.111403 Å3
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Polar Surface Area
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92.5 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent