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57568-80-6 molecular structure
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N'-cyclohexyl-N-[(3R,5S,7s)-adamantan-1-yl]morpholine-4-carboximidamide hydrochloride

ChemBase ID: 153243
Molecular Formular: C21H36ClN3O
Molecular Mass: 381.98304
Monoisotopic Mass: 381.25469047
SMILES and InChIs

SMILES:
C1CCC(CC1)/N=C(\N1CCOCC1)/N[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3.Cl
Canonical SMILES:
C1CCC(CC1)/N=C(\N1CCOCC1)/N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3.Cl
InChI:
InChI=1S/C21H35N3O.ClH/c1-2-4-19(5-3-1)22-20(24-6-8-25-9-7-24)23-21-13-16-10-17(14-21)12-18(11-16)15-21;/h16-19H,1-15H2,(H,22,23);1H/t16-,17+,18-,21-;
InChIKey:
FZALCKUJYZCDOX-DUTLOCPUSA-N

Cite this record

CBID:153243 http://www.chembase.cn/molecule-153243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-cyclohexyl-N-[(3R,5S,7s)-adamantan-1-yl]morpholine-4-carboximidamide hydrochloride
IUPAC Traditional name
N'-cyclohexyl-N-[(3R,5S,7s)-adamantan-1-yl]morpholine-4-carboximidamide hydrochloride
Synonyms
N-(1-Adamantyl)-N′-cyclohexyl-4-morpholinecarboxamidine hydrochloride
PNU-37883A
CAS Number
57568-80-6
MDL Number
MFCD06798347
PubChem SID
162247382
24277692
PubChem CID
64392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P0248 external link Add to cart Please log in.
Data Source Data ID
PubChem 64392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0607613  LogD (pH = 7.4) 1.0616987 
Log P 3.4762084  Molar Refractivity 100.89 cm3
Polarizability 39.45314 Å3 Polar Surface Area 36.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: ~23 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... KCNJ8(3764) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H36ClN3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P0248 external link
Biochem/physiol Actions
Selective inhibitor of Kir6.1/SUR2B channels.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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