CAS RN: 125945-98-4
BENZOIC ACID-RING-UL-14C
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250803 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS125945-98-4
- Purity/Analytical Methods: >99.0%
125945-98-4 / (1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid
Basic Information
CAS
125945-98-4
Multi CAS
No
Molecular Formula
C7H6O2
Molecular Weight
128.077000
Exact Mass
128.056908
SMILES
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C(=O)O
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
WPYMKLBDIGXBTP-IDEBNGHGSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.4
TPSA
37.3
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H334 (97.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
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