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106910-79-6 molecular structure
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(3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid

ChemBase ID: 804008
Molecular Formular: C12H13NO4
Molecular Mass: 235.23592
Monoisotopic Mass: 235.0844579
SMILES and InChIs

SMILES:
[C@H]1(COCC(=O)N1Cc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1
InChI:
InChI=1S/C12H13NO4/c14-11-8-17-7-10(12(15)16)13(11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
InChIKey:
LAHROJZLGLNLBT-JTQLQIEISA-N

Cite this record

CBID:804008 http://www.chembase.cn/molecule-804008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid
IUPAC Traditional name
(3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid
Synonyms
(S)-4-BENZYL-5-OXOMORPHOLINE-3-CARBOXYLIC ACID
CAS Number
106910-79-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20783 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20783 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7442546  H Acceptors
H Donor LogD (pH = 5.5) -1.2702192 
LogD (pH = 7.4) -2.8012688  Log P 0.48583004 
Molar Refractivity 59.1862 cm3 Polarizability 23.119349 Å3
Polar Surface Area 66.84 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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