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102069-83-0 molecular structure
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[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol

ChemBase ID: 137230
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
COc1ccccc1C(=O)N1CCC[C@H]1CO
Canonical SMILES:
OC[C@@H]1CCCN1C(=O)c1ccccc1OC
InChI:
InChI=1S/C13H17NO3/c1-17-12-7-3-2-6-11(12)13(16)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKey:
ZPRSXRGRMZPZQY-JTQLQIEISA-N

Cite this record

CBID:137230 http://www.chembase.cn/molecule-137230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol
IUPAC Traditional name
[(2S)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol
Synonyms
(S)-(-)-1-(2-Methoxybenzoyl)-2-pyrrolidinemethanol
(S)-(-)-1-(2-甲氧基苯甲酰)-2-吡咯烷甲醇
CAS Number
102069-83-0
MDL Number
MFCD00075327
PubChem SID
162231495
24861337
PubChem CID
643446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
345628 external link Add to cart Please log in.
Data Source Data ID
PubChem 643446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.8890291 
LogD (pH = 7.4) 0.8890295  Log P 0.8890295 
Molar Refractivity 64.8965 cm3 Polarizability 24.790516 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.093876 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-107 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -92°, c = 1.2 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C13H17NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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