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CAS 104632-27-1 Pramipexole Impurity 16 molecular structure lightbox
CAS RN: 104632-27-1

Pramipexole Impurity 16

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5 package records4 with current stock2 grade groups
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Batchno.20250429 10mg / 50mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS104632-27-1
  • Purity/Analytical Methods: >99.0%
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104632-27-1 / (6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride

DTXSID4091526 | N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrogen chloride (1:2) | RefChem:365195

Standard CAS: 104632-27-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104632-27-1
Multi CAS
Yes
Molecular Formula
C10H19Cl2N3S
Molecular Weight
284.200000
Exact Mass
283.067674
SMILES
CCCN[C@@H]1CCC2=C(C1)SC(=N2)N.Cl.Cl
InChI
InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m1../s1
InChIKey
QMNWXHSYPXQFSK-XCUBXKJBSA-N
Synonyms
DTXSID4091526 N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine hydrogen chloride (1:2) RefChem:365195 DTXCID1065213 N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.13
TPSA
50.94

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.43
Consensus LogP
2.33
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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