Benzhydryl penicillin V sulfoxide
Basic information
- CAS
10209-09-3- Standard SMILES
CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1=O- InChIKey
LCRVLXSXMGVJHV-KWNWCNBBSA-N- Molecular formula
- C29H28N2O6S
- Average molar mass
- 532.6 g/mol
- Monoisotopic mass
- 532.16680779
Names & identifiers
- Preferred name
- Benzhydryl penicillin V sulfoxide
- IUPAC
- benzhydryl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- English name
- diphenylmethyl [2S-(2alpha,5alpha,6beta)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide
- Molecular formula
- C29H28N2O6S
- Molecular weight
- 532.61
Names & synonyms
10209-09-3EINECS 233-509-3HV48V5QTX4Benzhydryl penicillin V sulfoxidePENICILLIN V, DIPHENYLMETHYL ESTER, S-OXIDEPENICILLIN V SULFOXIDE BENZHYDRYL ESTERPENICILLIN V SULPHOXIDE BENZHYDRYL ESTER4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-((PHENOXYACETYL)AMINO)-, DIPHENYLMETHYL ESTER, 4-OXIDE, (2S,5R,6R)-4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-((PHENOXYACETYL)AMINO)-, DIPHENYLMETHYL ESTER, 4-OXIDE, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-, diphenylmethyl ester, 4-oxide, (2S,5R,6R)-RefChem:5650964-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-((PHENOXYACETYL)AMINO)-, DIPHENYLMETHYL ESTER, 4-OXIDE, (2S-(2ALPHA,5ALPHA,6BETA))-
Show more names
(2S,5β)-2β-(Diphenylmethoxycarbonyl)-3,3-dimethyl-7-oxo-6α-(phenoxyacetylamino)-4-thia-1-azabicyclo[3.2.0]heptane4-oxide4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-, diphenylmethyl ester, 4-oxide, (2S,5R,6R)- (9CI)
Diphenylmethyl (2S-(2alpha,5alpha,6beta))-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate 4-oxideDiphenylmethyl [2S-(2alpha,5alpha,6beta)]-3,3-dimethyl-7-oxo-6-(phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxideN6T06D6CREBenzhydryl penicillin V sulfoxide, (R)-Penicillin V sulfoxide benzhydryl ester, (R)-UNII-HV48V5QTX4UNII-N6T06D6CRESCHEMBL10908961
Database identifiers
- CAS
10209-09-3、64312-86-3- PubChem CID
- 112090
- DTXSID
DTXSID501373481- UNII
- HV48V5QTX4
- EC Number
- 233-509-3
- Nikkaji
- J404.339A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 889
Physicochemical properties
- Melting point
- 155 · 155-156 °C
- Boiling point
- 803.5 · 803.5±65.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 11.81 · 11.81±0.60(Predicted)
- FDA UNII
- 48 V5QTX4 · HV48V5QTX4
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334
- Precautionary statements
- 261 · P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H317-H334
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Suppliers
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Compound notes
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