Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g, 10g, 25g, 100g
- Available purity: >98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2100-31-4 / 2-propoxybenzoic acid
Basic Information
CAS
2100-31-4
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
CCCOC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
OXOWWPXTTOCKKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.19
TPSA
46.53
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.5
Consensus LogP
2.19
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
