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2523-56-0 molecular structure
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(1s,4s)-4-methylcyclohexan-1-amine

ChemBase ID: 173480
Molecular Formular: C7H15N
Molecular Mass: 113.2007
Monoisotopic Mass: 113.12044949
SMILES and InChIs

SMILES:
C1[C@@H](CC[C@@H](C1)C)N
Canonical SMILES:
C[C@@H]1CC[C@@H](CC1)N
InChI:
InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7+
InChIKey:
KSMVBYPXNKCPAJ-KNVOCYPGSA-N

Cite this record

CBID:173480 http://www.chembase.cn/molecule-173480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,4s)-4-methylcyclohexan-1-amine
IUPAC Traditional name
(1s,4s)-4-methylcyclohexan-1-amine
Synonyms
4-cis-Methylcyclohexanamine
cis-1-Amino-4-methylcyclohexane
cis-4-Methylcyclohexylamine
CAS Number
2523-56-0
PubChem SID
164229390
PubChem CID
80604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M294595 external link Add to cart
PubChem 80604 external link
Data Source Data ID Price
TRC
M294595 external link Add to cart Please log in.
Data Source Data ID
PubChem 80604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5671144  LogD (pH = 7.4) -1.2820745 
Log P 1.4608308  Molar Refractivity 35.4816 cm3
Polarizability 14.445701 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Red Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294595 external link
An reagent used in the synthesis of many biologically active compounds including kinase inhibitors, receptor agonists/antagonists and a variety of ligands.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Goda, H., et al.: Biol. Pharm., Bull., 27, 1327 (2004)
  • • Tong, Y., et al.: Bioorg. Med. Chem., 15, 2759 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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