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4315-37-1 molecular structure
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(2R,3R)-2,3-dihydroxybutanedioic acid; 3-(1-methyl-1H-pyrrol-2-yl)pyridine

ChemBase ID: 175144
Molecular Formular: C14H16N2O6
Molecular Mass: 308.28664
Monoisotopic Mass: 308.10083624
SMILES and InChIs

SMILES:
c1cncc(c1)c1cccn1C.[C@H]([C@@H](O)C(=O)O)(O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.Cn1cccc1c1cccnc1
InChI:
InChI=1S/C10H10N2.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;5-1(3(7)8)2(6)4(9)10/h2-8H,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey:
PTXGRAGZPFUOEG-LREBCSMRSA-N

Cite this record

CBID:175144 http://www.chembase.cn/molecule-175144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2,3-dihydroxybutanedioic acid; 3-(1-methyl-1H-pyrrol-2-yl)pyridine
IUPAC Traditional name
L(+)-tartaric acid; α-nicotyrine
Synonyms
3-(1-Methyl-1H-pyrrol-2-yl)pyridine (2R,3R)-2,3-Dihydroxybutanedioate
β-Nicotyrine Tartrate
β-Nicotyrine Monotartrate
β-Nicotyrine L-Tartrate
CAS Number
4315-37-1
PubChem SID
164231054
PubChem CID
71751031

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N445005 external link Add to cart
PubChem 71751031 external link
Data Source Data ID Price
TRC
N445005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5864077  LogD (pH = 7.4) 1.6258277 
Log P 1.62636  Molar Refractivity 48.5703 cm3
Polarizability 19.921307 Å3 Polar Surface Area 17.82 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 - N445005 external link
Nicotryrine is an alkaloid derived from the dehydrogenation of nicotine and its analog, nornicotine. An alkaloid occurring in cigaret smoke.

REFERENCES

REFERENCES

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  • • Swain, M.L., et al.: J. Am. Chem. Soc., 71, 1341 (1949)
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PATENTS

PATENTS

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INTERNET

INTERNET

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