![CAS 1345879-87-9 (S)-1-chloro-3-{[(4-chlorophenyl)methylene]amino}propan-2-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1345879-87-9.gif)
CAS RN: 1345879-87-9
(S)-1-chloro-3-{[(4-chlorophenyl)methylene]amino}propan-2-ol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250312 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1345879-87-9
- Purity/Analytical Methods: >99.0%
1345879-87-9 / (2S)-1-chloro-3-[(4-chlorophenyl)methylideneamino]propan-2-ol
Basic Information
CAS
1345879-87-9
Multi CAS
No
Molecular Formula
C10H11Cl2NO
Molecular Weight
232.100000
Exact Mass
231.021769
SMILES
C1=CC(=CC=C1C=NC[C@@H](CCl)O)Cl
InChI
InChI=1S/C10H11Cl2NO/c11-5-10(14)7-13-6-8-1-3-9(12)4-2-8/h1-4,6,10,14H,5,7H2/t10-/m1/s1
InChIKey
LFVZLCKHDSVJFP-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.64
TPSA
32.59
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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