Bupivacaine Impurity 41

CAT: 1299-RM-B162241-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B162241-01Size:10 mg

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CAS Number

28556-81-2

Synonyms

2-isocyanato-1,3-dimethylbenzene

Molecular Formula

C9H9NO

Molecular Weight

147.18

Target Alternative Name

Bupivacaine

Product Name Synonym

2-isocyanato-1,3-dimethylbenzene

Chemical Information

2,6-Xylyl isocyanate

CAS Number	28556-81-2
PubChem CID	98787
IUPAC Name	2-isocyanato-1,3-dimethylbenzene
Molecular Formula	C9H9NO
Molecular Weight	147.17
XLogP	3.5
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	162

SMILES

CC1=C(C(=CC=C1)C)N=C=O

InChI

InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

InChIKey

YQLRKXVEALTVCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 28556-81-2

CID: 98787

Formula: C9H9NO

MW: 147.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	147.17
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	147.068413911
Monoisotopic Mass	147.068413911
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-B08001-01	Bupivacaine Impurity 4
AR-B02229-01	Bupivacaine Impurity 1
AR-B02221-01	Bupivacaine EP Impurity A
AR-B02230-01	Bupivacaine Impurity 2
CS-EO-02302	Desbutyl Bupivacaine Nitroso Impurity
AR-B02225-01	Bupivacaine EP Impurity E
AR-B02224-01	Bupivacaine EP Impurity D
AR-B02223-01	Bupivacaine EP Impurity C
AR-B02222-01	Bupivacaine EP Impurity B
AR-B02228-01	Bupivacaine EP Impurity B-d6