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54162-90-2 molecular structure
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rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid

ChemBase ID: 815916
Molecular Formular: C7H11NO2
Molecular Mass: 141.16774
Monoisotopic Mass: 141.0789786
SMILES and InChIs

SMILES:
[C@@H]1([C@H](CC=CC1)N)C(=O)O
Canonical SMILES:
N[C@H]1CC=CC[C@H]1C(=O)O
InChI:
InChI=1S/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-2,5-6H,3-4,8H2,(H,9,10)/t5-,6+/m1/s1
InChIKey:
CQINMZNDBYQHKR-RITPCOANSA-N

Cite this record

CBID:815916 http://www.chembase.cn/molecule-815916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
IUPAC Traditional name
rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
Synonyms
CIS-2-AMINO-4-CYCLOHEXENE-1-CARBOXYLIC ACID
CAS Number
54162-90-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39159 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39159 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.063784  H Acceptors
H Donor LogD (pH = 5.5) -2.0849237 
LogD (pH = 7.4) -2.0724556  Log P -2.072525 
Molar Refractivity 38.1355 cm3 Polarizability 14.704802 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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