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CAS 83-67-0 Theobromine molecular structure lightbox
CAS RN: 83-67-0

Theobromine

  • Product code: SSC-190991
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 83-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Hong Kong Inquiry
5g ≥98% 5 In Stock Shenzhen Inquiry
10g ≥98% 5 In Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Shenzhen Inquiry

83-67-0 / 3,7-dimethylpurine-2,6-dione

Standard CAS: 83-67-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
83-67-0
Multi CAS
Yes
Molecular Formula
C7H8N4O2
Molecular Weight
180.160000
Exact Mass
180.064726
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N

Physical Properties

Melting Point
675 °F (NTP, 1992) 357 °C
Boiling Point
Sublimes at 554-563 °F (NTP, 1992) Sublimes 290-295 °C
Density
1.522 g/cu cm at 20 °C; relative density: 1.522 at 20 °C
Physical Description
Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992) Solid
Appearance
Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water White powder or monoclinic needles
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.29
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.58
TPSA
72.68

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.92
XLogP3
-0.8
Consensus LogP
-0.92
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.03
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

Drug-likeness / Medicinal Chemistry

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

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