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50703-32-7 molecular structure
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(1S,2R,3R,4R,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

ChemBase ID: 146108
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
C1[C@H]2[C@@H]3[C@H]2C(=O)[C@H]1[C@@H]3C(=O)O
Canonical SMILES:
OC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]1[C@H]3C2=O
InChI:
InChI=1S/C8H8O3/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-6H,1H2,(H,10,11)/t2-,3+,4+,5-,6-/m0/s1
InChIKey:
YUOZAHBGIJALKD-KGJVWPDLSA-N

Cite this record

CBID:146108 http://www.chembase.cn/molecule-146108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3R,4R,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
IUPAC Traditional name
(1S,2R,3R,4R,6S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
Synonyms
anti-3-Oxotricyclo[2.2.1.02,6]heptane-7-carboxylic acid
反-3-氧代三环[2.2.1.02,6]庚烷-7-羧酸
CAS Number
50703-32-7
PubChem SID
162240307
24859341
PubChem CID
11829639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
322857 external link Add to cart Please log in.
Data Source Data ID
PubChem 11829639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9638386  H Acceptors
H Donor LogD (pH = 5.5) -1.4344375 
LogD (pH = 7.4) -3.069651  Log P 0.109791726 
Molar Refractivity 35.3261 cm3 Polarizability 13.96789 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-145 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 322857 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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