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CAS 1378861-46-1 1-(aMino(phenyl)Methyl)cyclobutanol molecular structure lightbox
CAS RN: 1378861-46-1

1-(aMino(phenyl)Methyl)cyclobutanol

  • Product code: SSC-047601
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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: ≥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 1378861-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1378861-46-1 / 1-[amino(phenyl)methyl]cyclobutan-1-ol

Standard CAS: 1378861-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1378861-46-1
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
SMILES
C1CC(C1)(C(C2=CC=CC=C2)N)O
InChI
InChI=1S/C11H15NO/c12-10(11(13)7-4-8-11)9-5-2-1-3-6-9/h1-3,5-6,10,13H,4,7-8,12H2
InChIKey
VMDNXLHIKOSMOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.17
TPSA
46.25

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
0.9
Consensus LogP
1.3
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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