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CAS 1818885-55-0 4-((1r,3r)-3-amino-2,2,4,4-tetramethylcyclobutoxy)-2-chlorobenzonitrile hydrochloride molecular structure lightbox
CAS RN: 1818885-55-0

4-((1r,3r)-3-amino-2,2,4,4-tetramethylcyclobutoxy)-2-chlorobenzonitrile hydrochloride

  • Product code: SSC-082713
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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 1818885-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1818885-55-0 / 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;hydrochloride

Standard CAS: 1818885-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818885-55-0
Multi CAS
No
Molecular Formula
C15H20Cl2N2O
Molecular Weight
315.200000
Exact Mass
314.095269
SMILES
CC1(C(C(C1OC2=CC(=C(C=C2)C#N)Cl)(C)C)N)C.Cl
InChI
InChI=1S/C15H19ClN2O.ClH/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;/h5-7,12-13H,18H2,1-4H3;1H
InChIKey
SHISKTDDIFARGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.37
TPSA
59.04

LogP / Solubility

WLOGP
3.77
MLOGP
3.34
XLogP3
3.77
Consensus LogP
3.63
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

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

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