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CAS 17147-80-7 2-Benzothiazolemethanol,alpha-methyl-(7CI,8CI,9CI) molecular structure lightbox
CAS RN: 17147-80-7

2-Benzothiazolemethanol,alpha-methyl-(7CI,8CI,9CI)

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Batchno.20251005 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17147-80-7
  • Purity/Analytical Methods: >99.0%
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17147-80-7 / 1-(1,3-benzothiazol-2-yl)ethanol

Standard CAS: 17147-80-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17147-80-7
Multi CAS
No
Molecular Formula
C9H9NOS
Molecular Weight
179.240000
Exact Mass
179.040485
SMILES
CC(C1=NC2=CC=CC=C2S1)O
InChI
InChI=1S/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-6,11H,1H3
InChIKey
AVXZTUFERFFNCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.25
TPSA
33.12

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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