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736127-53-0 molecular structure
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(4Z)-8-aminocyclooct-4-ene-1-carboxylic acid

ChemBase ID: 806621
Molecular Formular: C9H15NO2
Molecular Mass: 169.2209
Monoisotopic Mass: 169.11027873
SMILES and InChIs

SMILES:
C1(CCC=CCCC1N)C(=O)O
Canonical SMILES:
NC1CCC=CCCC1C(=O)O
InChI:
InChI=1S/C9H15NO2/c10-8-6-4-2-1-3-5-7(8)9(11)12/h1-2,7-8H,3-6,10H2,(H,11,12)/b2-1-
InChIKey:
UPJMACBYICUIDP-UPHRSURJSA-N

Cite this record

CBID:806621 http://www.chembase.cn/molecule-806621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-8-aminocyclooct-4-ene-1-carboxylic acid
IUPAC Traditional name
(4Z)-8-aminocyclooct-4-ene-1-carboxylic acid
Synonyms
CIS-(Z)-8-AMINO-CYCLOOCT-4-ENECARBOXYLIC ACID
CAS Number
736127-53-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24380 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24380 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2129326  H Acceptors
H Donor LogD (pH = 5.5) -1.2009157 
LogD (pH = 7.4) -1.1833435  Log P -1.1835319 
Molar Refractivity 47.3375 cm3 Polarizability 18.377064 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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