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Home Carboxys (5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

CAS No.:
832737-91-4
Catalog Number:
AG00IDAE
Molecular Formula:
C9H11NO3
Molecular Weight:
181.1885
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Product Description
Catalog Number:
AG00IDAE
Chemical Name:
(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CAS Number:
832737-91-4
Molecular Formula:
C9H11NO3
Molecular Weight:
181.1885
MDL Number:
MFCD04969898
IUPAC Name:
5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
InChI:
InChI=1S/C9H11NO3/c1-5-2-3-7-6(4-5)8(9(11)12)10-13-7/h5H,2-4H2,1H3,(H,11,12)
InChI Key:
JEQXRRWEGDTRIC-UHFFFAOYSA-N
SMILES:
CC1CCc2c(C1)c(no2)C(=O)O
Properties
Complexity:
219  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.074g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
181.191g/mol
Monoisotopic Mass:
181.074g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties