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Basic information
- CAS
26787-78-0- Standard SMILES
CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O- InChIKey
LSQZJLSUYDQPKJ-UHFFFAOYSA-N- Molecular formula
- C16H19N3O5S
- Average molar mass
- 365.4 g/mol
- Monoisotopic mass
- 365.10454189
Names & identifiers
- Preferred name
- 6-(2-Amino(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
- IUPAC
- 6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- Amoxicillin
- Molecular formula
- C16H19N3O5S
- Molecular weight
- 365.4
Names & synonyms
DTXSID508603786-(2-Amino(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid6-[2-Amino(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidRefChem:1073671DTXCID501967006-[2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidAmoxicillin (trihydrate)Amoxycillin (trihydrate)6-{[amino(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidAmoxicillin-13C2,15N(MixtureofDiastereomers)Amoxicillin-13C2,15NSCHEMBL226659
Show more names
amoxycillinAMOXYCILLIN TRIHYDRATEAugmentinAmoxicillineamoxilAMOXICILIN TRIHYDRATEAMOXICILLIN USP(CRM STANDARD)4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylicacid,6-((amino(4-hydroxyphenyl)ampcamoxi
Properties
Computed structural propertiesFilling in
- XLogP
- -2
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 590
Physicochemical properties
- Melting point
- 140 °C · 140 °C
- Boiling point
- 743.2 · 743.2±60.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- storage temp.
- 2 · 2-8°C
- pka
- 2.4 · pKa 2.4 (Uncertain)
- form
- solid
- color
- Light yellow
- Water Solubility
- 4 g/L · 4g/L at 25℃
- Merck
- 13 · 13,582
- BRN
- 7507120 · 7507120
- BCS Class
- 1 · 1,3
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
- InChIKey
- LSQZJLSUYDQPKJ-UWFZAAFLSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- rtecs
- XH8300000
- hs_code
- 29411000
- risk_code
- 42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xn,Xi
- safety_code
- 22-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H334
- REACH Registrations
- Active
- Hazard Classifications
- Resp. Sens. 1Skin Sens. 1
- Precautionary statements
- P261-P280-P342+P311
- Hazardous Substances Data
- 26787-78-0(Hazardous Substances Data)
Chemistry & industry
Applications
UsesAntibacterial;Bacterial transpeptidase inhibitor
UsesAmoxicillin is an antibiotic used in the treatment of various bacterial infections.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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