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CAS 129960-45-8 OTAVA-BB 1287452 molecular structure lightbox
CAS RN: 129960-45-8

OTAVA-BB 1287452

  • Product code: SSC-036713
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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
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 129960-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

129960-45-8 / 2-(3,5-dichlorophenyl)propan-2-amine

Standard CAS: 129960-45-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129960-45-8
Multi CAS
No
Molecular Formula
C9H11Cl2N
Molecular Weight
204.090000
Exact Mass
203.026855
SMILES
CC(C)(C1=CC(=CC(=C1)Cl)Cl)N
InChI
InChI=1S/C9H11Cl2N/c1-9(2,12)6-3-7(10)5-8(11)4-6/h3-5H,12H2,1-2H3
InChIKey
AZEJGVWRTXUSHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.68
TPSA
26.02

LogP / Solubility

WLOGP
3.19
MLOGP
2.81
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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