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66635-93-6 molecular structure
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(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

ChemBase ID: 172112
Molecular Formular: C15H13NO3
Molecular Mass: 255.26862
Monoisotopic Mass: 255.08954328
SMILES and InChIs

SMILES:
c12n(c(cc1)C(=O)c1ccccc1)CC[C@@H]2C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1
InChI:
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1
InChIKey:
OZWKMVRBQXNZKK-NSHDSACASA-N

Cite this record

CBID:172112 http://www.chembase.cn/molecule-172112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
IUPAC Traditional name
(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Synonyms
(1S)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid
(-)-Ketorolac
S-(-)-Ketorolac
(S)-Ketorolac
(1R)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic Acid
(+)-Ketorolac
R-(+)-Ketorolac
(R)-Ketorolac
CAS Number
66635-93-6
66635-92-5
PubChem SID
164228022
PubChem CID
181817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 181817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8351793  H Acceptors
H Donor LogD (pH = 5.5) 0.6151371 
LogD (pH = 7.4) -0.9625098  Log P 2.2833629 
Molar Refractivity 70.1945 cm3 Polarizability 26.83597 Å3
Polar Surface Area 59.3 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
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
160-167°C expand Show data source
163-170°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - K235605 external link
(S)-Ketorolac is the S-enantiomer of Ketorolac. The (S)-enantiomer is about 60 times more potent than (R)-enantiomer. Prostaglandin biosynthesis inhibitor. Analgesic; anti-inflammatory.
Toronto Research Chemicals - K235600 external link
(R)-Ketorolac is the R-enantiomer of Ketorolac. The (S)-enantiomer is about 60 times more potent than (R)-enantiomer. Prostaglandin biosynthesis inhibitor. Analgesic; anti-inflammatory.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rooks, W.H., et al.: Agents Actions, 12, 684 (1982)
  • • Guzman, A., et al.: J. Med. Chem., 29, 589 (1982)
  • • McQuary, H.J., et al.: Clin. Pharmacol. Ther., 39, 89 (1982)
  • • Rooks, W.H., et al.: Agents Actions, 12, 684 (1982)
  • • Guzman, A., et al.: J. Med. Chem., 29, 589 (1982)
  • • McQuary, H.J., et al.: Clin. Pharmacol. Ther., 39, 89 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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