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CAS 1195902-15-8 (4-Amino-3-ethynylphenyl)methanol molecular structure lightbox
CAS RN: 1195902-15-8

(4-Amino-3-ethynylphenyl)methanol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1195902-15-8
  • Purity/Analytical Methods: >99.0%
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1195902-15-8 / (4-amino-3-ethynylphenyl)methanol

(4-Amino-3-ethynylphenyl)methanol | Benzenemethanol, 4-amino-3-ethynyl- | AKOS006350398

Standard CAS: 1195902-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195902-15-8
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C#CC1=C(C=CC(=C1)CO)N
InChI
InChI=1S/C9H9NO/c1-2-8-5-7(6-11)3-4-9(8)10/h1,3-5,11H,6,10H2
InChIKey
ATXMNKDHBORUCF-UHFFFAOYSA-N
Synonyms
(4-Amino-3-ethynylphenyl)methanol Benzenemethanol, 4-amino-3-ethynyl- AKOS006350398 F94101

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.71
TPSA
46.25

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.6
Consensus LogP
0.66
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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