CAS RN: 7177-48-2
Ampicillin Trihydrate
Product Availability
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14 package records7 with current stock4 grade groups
- Product code: ICTA2092
- Purity/Analytical Methods: >98.0%(T)(HPLC)
7177-48-2 / (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate
Basic Information
CAS
7177-48-2
Multi CAS
Yes
Molecular Formula
C16H25N3O7S
Molecular Weight
403.500000
Exact Mass
403.141321
InChI
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
InChIKey
RXDALBZNGVATNY-CWLIKTDRSA-N
Physical Properties
Melting Point
388 to 392 °F (decomposes) (NTP, 1992)
Physical Description
Ampicillin trihydrate is an odorless white microcrystalline powder with a bitter taste. A 0.25% solution in water has a pH of 3.5 to 5.5. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
99.87
TPSA
207.23
LogP / Solubility
WLOGP
-2.16
MLOGP
-1.87
XLogP3
-2.16
Consensus LogP
-2.06
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.97
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
