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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 67036-97-9
• MDL Number: MFCD09265115
• PubChem SID: 162235469; 24885415
• PubChem CID: 71310587

CALCULATED PROPERTIES

• Acid pKa: 17.635015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.92932504
• LogD (pH = 7.4): 2.3369453
• Log P: 2.5029254
• Molar Refractivity: 66.6236 cm^3
• Polarizability: 24.07091 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17ClN2

DETAILS

Sigma Aldrich - 678058

Packaging
1 g in glass bottle