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1216961-48-6 molecular structure
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2-phenyl-4-{[(2H7)propan-2-yl]amino}-2-(pyridin-2-yl)butanamide; oxalic acid

ChemBase ID: 166313
Molecular Formular: C20H25N3O5
Molecular Mass: 387.4296
Monoisotopic Mass: 387.17942092
SMILES and InChIs

SMILES:
C(CCNC(C)C)(c1ncccc1)(C(=O)N)c1ccccc1.C(=O)(O)C(=O)O
Canonical SMILES:
OC(=O)C(=O)O.CC(NCCC(c1ccccn1)(c1ccccc1)C(=O)N)C
InChI:
InChI=1S/C18H23N3O.C2H2O4/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16;3-1(4)2(5)6/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22);(H,3,4)(H,5,6)
InChIKey:
VZVCIBBRKTYOOA-UHFFFAOYSA-N

Cite this record

CBID:166313 http://www.chembase.cn/molecule-166313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-4-{[(2H7)propan-2-yl]amino}-2-(pyridin-2-yl)butanamide; oxalic acid
IUPAC Traditional name
2-phenyl-4-[(2H7)propan-2-ylamino]-2-(pyridin-2-yl)butanamide; oxalic acid
Synonyms
α-[2-[(1-Methylethyl-d7)amino]ethyl]-α-phenyl-2-pyridineacetamide
4-(Isopropyl-d7)-amino-2-phenyl-2-(2-pyridyl)butyramide
Mono-N-dealkyldisopyramide-d7
(±)-Mono-N-desisopropyldisopyramide-d7
Desisopropyl Disopyramide-d7 Oxalate
CAS Number
1216961-48-6
PubChem SID
162260446
PubChem CID
45038868

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D290162 external link Add to cart
PubChem 45038868 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 45038868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.062569  H Acceptors
H Donor LogD (pH = 5.5) -0.91360366 
LogD (pH = 7.4) -0.31948853  Log P 2.3120055 
Molar Refractivity 87.8381 cm3 Polarizability 34.660328 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290162 external link
A labelled metabolite of Disopyramide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heel, R., et al.: Drugs, 15, 331 (1978)
  • • Tsuura, Y., et al.: Diabetes, 42, 1446 (1978)
  • • Gonoi, T., et al.: J. Biol. Chem., 269, 16989 (1978)
  • • Horie, M., et al.: Cardiovas. Res., 34, 69 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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