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67036-97-9 molecular structure
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2-[(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-3,5-dimethyl-1H-pyrrole hydrochloride

ChemBase ID: 141234
Molecular Formular: C13H17ClN2
Molecular Mass: 236.74048
Monoisotopic Mass: 236.10802623
SMILES and InChIs

SMILES:
Cc1cc([nH]c1/C=C/1\C(=CC(=N1)C)C)C.Cl
Canonical SMILES:
CC1=N/C(=C/c2[nH]c(cc2C)C)/C(=C1)C.Cl
InChI:
InChI=1S/C13H16N2.ClH/c1-8-5-10(3)14-12(8)7-13-9(2)6-11(4)15-13;/h5-7,14H,1-4H3;1H
InChIKey:
SONPMPUHCHDTQZ-UHFFFAOYSA-N

Cite this record

CBID:141234 http://www.chembase.cn/molecule-141234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-3,5-dimethyl-1H-pyrrole hydrochloride
IUPAC Traditional name
2-[(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethyl-1H-pyrrole hydrochloride
Synonyms
3, 5, 3′, 5′-Tetramethyl-1H, 2′H-2, 2′-methanylylidene-bis-pyrrole hydrochloride
2-[(3,5-Dimethyl-2H-pyrrol-2-ylidene)methyl]-3,5-dimethyl-1H-pyrrole monohydrochloride
3,5,3′,5′-四甲基-1H,2′H-2,2′-亚甲基-二-吡咯盐酸盐
2-[(3,5-二甲基-2H-吡咯-2-亚基)甲基]-3,5-二甲基-1H-吡咯单盐酸盐
CAS Number
67036-97-9
MDL Number
MFCD09265115
PubChem SID
24885415
162235469
PubChem CID
71310587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678058 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.635015  H Acceptors
H Donor LogD (pH = 5.5) 0.92932504 
LogD (pH = 7.4) 2.3369453  Log P 2.5029254 
Molar Refractivity 66.6236 cm3 Polarizability 24.07091 Å3
Polar Surface Area 28.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220-224 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H17ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678058 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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