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Benzoyl-L-glutamic acid

CAT: 0286-B04990Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-B04990Size:25 g
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CAS Number
6094-36-6
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00014028
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

N-Benzoyl-L-glutamic acid
CAS Number6094-36-6
PubChem CID11345724
IUPAC Name(2S)-2-benzamidopentanedioic acid
Molecular FormulaC12H13NO5
Molecular Weight251.23
XLogP0.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity322
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKey
LPJXPACOXRZCCP-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of N-Benzoyl-L-glutamic acid
CAS: 6094-36-6
CID: 11345724
Formula: C12H13NO5
MW: 251.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight251.23
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass251.07937252
Monoisotopic Mass251.07937252
Topological Polar Surface Area104 Ų
Heavy Atom Count18
Formal Charge0
Complexity322
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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