Theophylline
C7H8N4O2, 180.167 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₇H₈N₄O₂
- Molecular weight
- 180.167 g/mol
- Exact mass
- 180.064725 g/mol
- IUPAC name
- 1,3-dimethyl-7H-purine-2,6-dione
- Cn1c(=O)c2[nH]cnc2n(C)c1=O
- InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
- ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Measured properties
Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.
- Melting Point
- 522 to 525 °F (NTP, 1992)
- 273 °C
- 274 °C
- 273 °C
- 270-274 °C
- Solubility
- 1 to 5 mg/mL at 70.7 °F (NTP, 1992)
- 7360 mg/L (at 25 °C)
- In water, 7,360 mg/L at 25 °C
- Slightly soluble in water
- Slightly soluble in ethanol, ether, chloroform
- Slightly soluble in alcohol; more soluble in hot water; soluble in alkaline solutions
- 7.36 mg/mL at 25 °C
- Solubility in water: moderate
- >27 [ug/mL] (The mean of the results at pH 7.4)
- Density
- g/cm³
- Vapor Pressure
- negligible
- LogP
- -0.02
- log Kow = - 0.02
- -0.02
- -0.02 (estimated)
- -0.18
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 180.16 g/mol
- Exact mass
- 180.06472551 Da
- XLogP3
- 0
- Polar surface area
- 69.3 Ų
- Complexity
- 267
- H-bond donors
- 1
- H-bond acceptors
- 3
- logP
- -1.0397
- Topological polar surface area
- 72.68 Ų
- H-bond donors
- 1
- H-bond acceptors
- 5
- Rotatable bonds
- 0
- Molar refractivity
- 46.5757 cm³/mol
- Fraction sp³ carbons
- 0.2857
- QED drug-likeness
- 0.5625
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 13
- Total atoms, hydrogen included
- 21
- Rings
- 2
- Aromatic rings
- 2
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Aromatic ring
Aromatic ring (five-membered)
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is 1,3-dimethyl-7H-purine-2,6-dione.
The sources also call it 1,3-Dimethylxanthine, Elixophyllin, Theophyllin, Theolair, Nuelin, Theophylline anhydrous, Elixophylline, Lanophyllin, Pseudotheophylline, Respbid, Solosin, Theocin.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.