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MFCD12027269 molecular structure
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3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoic acid

ChemBase ID: 35269
Molecular Formular: C13H16ClNO3
Molecular Mass: 269.72404
Monoisotopic Mass: 269.08187106
SMILES and InChIs

SMILES:
c12c(OC(CN(C1)CCC(=O)O)C)ccc(c2)Cl
Canonical SMILES:
CC1CN(CCC(=O)O)Cc2c(O1)ccc(c2)Cl
InChI:
InChI=1S/C13H16ClNO3/c1-9-7-15(5-4-13(16)17)8-10-6-11(14)2-3-12(10)18-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKey:
MDIQVARUQDEDGU-UHFFFAOYSA-N

Cite this record

CBID:35269 http://www.chembase.cn/molecule-35269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoic acid
IUPAC Traditional name
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
Synonyms
3-(7-Chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoic acid
MDL Number
MFCD12027269
PubChem SID
160998576
PubChem CID
25219645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038042 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2031362  H Acceptors
H Donor LogD (pH = 5.5) -0.38272575 
LogD (pH = 7.4) -0.53803366  Log P -0.38487923 
Molar Refractivity 69.1025 cm3 Polarizability 27.098455 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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