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5256-61-1 molecular structure
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(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carbohydrazide

ChemBase ID: 172451
Molecular Formular: C16H18N4O
Molecular Mass: 282.34032
Monoisotopic Mass: 282.14806122
SMILES and InChIs

SMILES:
c1cc2[nH]cc3C[C@@H]4C(=C[C@H](CN4C)C(=O)NN)c(c1)c23
Canonical SMILES:
NNC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3
InChI:
InChI=1S/C16H18N4O/c1-20-8-10(16(21)19-17)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)20/h2-5,7,10,14,18H,6,8,17H2,1H3,(H,19,21)/t10-,14-/m1/s1
InChIKey:
UUYMPWWTAQZUQB-QMTHXVAHSA-N

Cite this record

CBID:172451 http://www.chembase.cn/molecule-172451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carbohydrazide
IUPAC Traditional name
(4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carbohydrazide
Synonyms
(8β)-9,10-Didehydro-6-methyl-ergoline-8-carboxylic Acid
D-9,10-Didehydro-6-methyl-ergoline-8β-carboxylic Acid Hydrazide
Lysergic Acid Hydrazide
CAS Number
5256-61-1
PubChem SID
164228361
PubChem CID
13338906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L488005 external link Add to cart
PubChem 13338906 external link
Data Source Data ID Price
TRC
L488005 external link Add to cart Please log in.
Data Source Data ID
PubChem 13338906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.970988  H Acceptors
H Donor LogD (pH = 5.5) -1.6753476 
LogD (pH = 7.4) 0.09311021  Log P 0.8240712 
Molar Refractivity 83.9282 cm3 Polarizability 32.738575 Å3
Polar Surface Area 74.15 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 - L488005 external link
Intermediate in the preparation of Lysergic Amide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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