N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine; but-2-enedioic acid

• ChemBase ID: 106984
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: OC(=O)/C=C/C(=O)O.CN(C)CCN(Cc1cccs1)c1ccccn1
• Canonical SMILES: CN(CCN(c1ccccn1)Cc1cccs1)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C14H19N3S.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: GYIUBPDECOMZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine; but-2-enedioic acid
• IUPAC Traditional name: butenedioic acid; methapyrilene
• Synonyms: METHAPYRILENE FUMARATE

Database IDs

• CAS Number: 33032-12-1
• PubChem SID: 162092989
• PubChem CID: 18930024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15194288
• LogD (pH = 7.4): 1.7318466
• Log P: 3.1140738
• Molar Refractivity: 78.1648 cm^3
• Polarizability: 29.547686 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202136

MP Biomedicals Rare Chemical collection