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26093-31-2 molecular structure
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4-(aminomethyl)cyclohex-1-ene-1-carboxylic acid

ChemBase ID: 160278
Molecular Formular: C8H13NO2
Molecular Mass: 155.19432
Monoisotopic Mass: 155.09462866
SMILES and InChIs

SMILES:
C1=C(CCC(C1)CN)C(=O)O
Canonical SMILES:
NCC1CCC(=CC1)C(=O)O
InChI:
InChI=1S/C8H13NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h3,6H,1-2,4-5,9H2,(H,10,11)
InChIKey:
MZPZFPYJTSAQPX-UHFFFAOYSA-N

Cite this record

CBID:160278 http://www.chembase.cn/molecule-160278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(aminomethyl)cyclohex-1-ene-1-carboxylic acid
IUPAC Traditional name
4-(aminomethyl)cyclohex-1-ene-1-carboxylic acid
Synonyms
7-Amino-4-methyl-2H-1-benzopyran-2-one
(4-Methyl-2-oxo-2H-chromen-7-yl)amine
4-Methyl-7-aminocoumarin
Coumarin 120
7-AMC
C 120
Coumarin 440
NSC 45796
7-Amino-4-methylcoumarin
CAS Number
26093-31-2
PubChem SID
162254413
PubChem CID
9920436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A615425 external link Add to cart
PubChem 9920436 external link
Data Source Data ID Price
TRC
A615425 external link Add to cart Please log in.
Data Source Data ID
PubChem 9920436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6025567  H Acceptors
H Donor LogD (pH = 5.5) -1.7429984 
LogD (pH = 7.4) -1.7016413  Log P -1.702126 
Molar Refractivity 42.7796 cm3 Polarizability 16.539894 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Off White Crystalline Powder expand Show data source
Melting Point
223-226°C 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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