Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
849235-84-3 / 3-(3-amino-4-nitrophenyl)propan-1-ol
Basic Information
CAS
849235-84-3
Multi CAS
No
Molecular Formula
C9H12N2O3
Molecular Weight
196.200000
Exact Mass
196.084792
InChI
InChI=1S/C9H12N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h3-4,6,12H,1-2,5,10H2
InChIKey
HLUABOUHLBVAOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.92
TPSA
89.39
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.6
Consensus LogP
1.22
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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