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108895-69-8 molecular structure
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(2R,4R,7R)-4-(hydroxymethyl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carbonitrile

ChemBase ID: 170788
Molecular Formular: C16H17N3O
Molecular Mass: 267.32568
Monoisotopic Mass: 267.13716218
SMILES and InChIs

SMILES:
C1[C@H]2[C@H](N(C[C@@H]1CO)C#N)Cc1c3c2cccc3[nH]c1
Canonical SMILES:
OC[C@H]1CN(C#N)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
InChI:
InChI=1S/C16H17N3O/c17-9-19-7-10(8-20)4-13-12-2-1-3-14-16(12)11(6-18-14)5-15(13)19/h1-3,6,10,13,15,18,20H,4-5,7-8H2/t10-,13-,15-/m1/s1
InChIKey:
RGUNXRBQABBMPI-WDBKCZKBSA-N

Cite this record

CBID:170788 http://www.chembase.cn/molecule-170788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R,7R)-4-(hydroxymethyl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carbonitrile
IUPAC Traditional name
(2R,4R,7R)-4-(hydroxymethyl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carbonitrile
Synonyms
(8β)-8-(Hydroxymethyl)ergoline-6-carbonitrile
6-Cyano-8β-(hydroxymethyl)ergoline
8β-Hydroxymethyl-6-cyanoergoline
CAS Number
108895-69-8
PubChem SID
164226698
PubChem CID
13806522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946615 external link Add to cart
PubChem 13806522 external link
Data Source Data ID Price
TRC
H946615 external link Add to cart Please log in.
Data Source Data ID
PubChem 13806522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.422962  H Acceptors
H Donor LogD (pH = 5.5) 1.6880974 
LogD (pH = 7.4) 1.6880974  Log P 1.6880974 
Molar Refractivity 78.0234 cm3 Polarizability 30.246561 Å3
Polar Surface Area 63.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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