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CAS 887978-40-7 4-(AMINOMETHYL)-4-(3-CHLOROPHENYL)CYCLOHEXANOL molecular structure lightbox
CAS RN: 887978-40-7

4-(AMINOMETHYL)-4-(3-CHLOROPHENYL)CYCLOHEXANOL

  • Product code: SSC-200506
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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, 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 887978-40-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

887978-40-7 / 4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol

Standard CAS: 887978-40-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887978-40-7
Multi CAS
Yes
Molecular Formula
C13H18CLNO
Molecular Weight
239.740000
Exact Mass
239.107692
InChI
InChI=1S/C13H18ClNO/c14-11-3-1-2-10(8-11)13(9-15)6-4-12(16)5-7-13/h1-3,8,12,16H,4-7,9,15H2
InChIKey
HMDUJAKYIFZHBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.66
TPSA
46.25

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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