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CAS 1028-33-7 1-N-HEXYLTHEOBROMINE molecular structure lightbox
CAS RN: 1028-33-7

1-N-HEXYLTHEOBROMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250406 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1028-33-7
  • Purity/Analytical Methods: >99.0%
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1028-33-7 / 1-hexyl-3,7-dimethylpurine-2,6-dione

Pentifylline | 1-Hexyltheobromine | Hexyltheobromine

Standard CAS: 1028-33-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1028-33-7
Multi CAS
Yes
Molecular Formula
C13H20N4O2
Molecular Weight
264.320000
Exact Mass
264.158626
SMILES
CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
InChIKey
MRWQRJMESRRJJB-UHFFFAOYSA-N
Synonyms
Pentifylline 1-Hexyltheobromine Hexyltheobromine 1-Hexyl-3,7-dimethylxanthine Pentifilina

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
74.36
TPSA
61.82

LogP / Solubility

WLOGP
1.01
MLOGP
0.9
XLogP3
2.3
Consensus LogP
1.4
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-3.61

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (20%): 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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