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CAS 116539-57-2 (R)-(+)-3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL molecular structure lightbox
CAS RN: 116539-57-2

(R)-(+)-3-(N-METHYLAMINO)-1-(2-THIENYL)-1-PROPANOL

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251224 100mg / 250mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250411 100mg In stock Shanghai Inquiry
Batchno.20251020 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS116539-57-2
  • Purity/Analytical Methods: >99.0%
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116539-57-2 / (1R)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol

(R)-3-Methylamino-1-(2-thienyl)-1-propanol | 3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (+)- | JA6LX0L39E

Standard CAS: 116539-57-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116539-57-2
Multi CAS
Yes
Molecular Formula
C8H13NOS
Molecular Weight
171.260000
Exact Mass
171.071785
SMILES
CNCC[C@H](C1=CC=CS1)O
InChI
InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m1/s1
InChIKey
YEJVVFOJMOHFRL-SSDOTTSWSA-N
Synonyms
(R)-3-Methylamino-1-(2-thienyl)-1-propanol 3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (+)- JA6LX0L39E (R)-(+)-3-(N-Methylamino)-1-(2-thienyl)-1-propanol (1R)-3-(Methylamino)-1-(2-thienyl)-1-propanol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.82
TPSA
32.26

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
0.7
Consensus LogP
1.1
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.41
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)
-2.78

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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