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1026936-07-1 molecular structure
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6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

ChemBase ID: 172115
Molecular Formular: C15H13NO3
Molecular Mass: 255.26862
Monoisotopic Mass: 255.08954328
SMILES and InChIs

SMILES:
c1(cc2n(c1)CCC2C(=O)O)C(=O)c1ccccc1
Canonical SMILES:
OC(=O)C1CCn2c1cc(c2)C(=O)c1ccccc1
InChI:
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)11-8-13-12(15(18)19)6-7-16(13)9-11/h1-5,8-9,12H,6-7H2,(H,18,19)
InChIKey:
DJZUDKBHTXZJRO-UHFFFAOYSA-N

Cite this record

CBID:172115 http://www.chembase.cn/molecule-172115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
IUPAC Traditional name
6-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Synonyms
6-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid
Ketorolac Impurity C
rac Ketorolac 6-Benzoyl Isomer
CAS Number
1026936-07-1
PubChem SID
164228025
PubChem CID
10198970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC K235620 external link Add to cart
PubChem 10198970 external link
Data Source Data ID Price
TRC
K235620 external link Add to cart Please log in.
Data Source Data ID
PubChem 10198970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8411674  H Acceptors
H Donor LogD (pH = 5.5) 0.7009162 
LogD (pH = 7.4) -0.87963  Log P 2.3633618 
Molar Refractivity 70.317 cm3 Polarizability 26.83657 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - K235620 external link
An isomeric impurity of Ketorolac (K235620).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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