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CAS 1795507-99-1 3-Isopropoxy-4-methylaniline hydrochloride molecular structure lightbox
CAS RN: 1795507-99-1

3-Isopropoxy-4-methylaniline hydrochloride

  • Product code: SSC-079992
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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: 1g
  • Available purity: ＞97%
  • 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 1795507-99-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1795507-99-1 / 4-methyl-3-propan-2-yloxyaniline;hydrochloride

Standard CAS: 1795507-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1795507-99-1
Multi CAS
No
Molecular Formula
C10H16ClNO
Molecular Weight
201.690000
Exact Mass
201.092042
SMILES
CC1=C(C=C(C=C1)N)OC(C)C.Cl
InChI
InChI=1S/C10H15NO.ClH/c1-7(2)12-10-6-9(11)5-4-8(10)3;/h4-7H,11H2,1-3H3;1H
InChIKey
LMOPEQTYCXMYSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.6
TPSA
35.25

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.97

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
1.5

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