5-Iodo-7H-pyrrolo(2,3-d)pyrimidin-4-amine
Basic information
- CAS
163622-50-2- Standard SMILES
Nc1ncnc2[nH]cc(I)c12- InChIKey
KLKWCKQHBCUTCL-UHFFFAOYSA-N- Molecular formula
- C6H5IN4
- Average molar mass
- 260.04 g/mol
- Monoisotopic mass
- 259.95589
Names & identifiers
- Preferred name
- 5-Iodo-7H-pyrrolo(2,3-d)pyrimidin-4-amine
- IUPAC
- 5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
- English name
- 4-AMino-5-iodopyrrolo[2,3-d]pyriMidine
- Molecular formula
- C6H5IN4
- Molecular weight
- 260.04
Names & synonyms
163622-50-25-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE5-Iodo-7H-pyrrolo(2,3-d)pyrimidin-4-amineRefChem:536375881-344-6954-394-24-AMINO-5-IODOPYRROLO[2,3-D]PYRIMIDINE7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-iodo-MFCD136198825-Iodo-1H-pyrrolo[2,3-d]pyrimidin-4-amine4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidine5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
Show more names
SCHEMBL397485CHEMBL6191337SCHEMBL29817946KLKWCKQHBCUTCL-UHFFFAOYSA-NNGA62250AKOS025290144AKOS032949966AS-3045
Database identifiers
- CAS
163622-50-2- PubChem CID
- 9856490
- ChEMBL
CHEMBL6191337- EC Number
- 881-344-6、954-394-2
- Nikkaji
- J3.547.014J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Boiling point
- 254 · 254.0±50.0 °C(Predicted)
- Density
- 2.58 · 2.58±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 11.57 · 11.57±0.20(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- InChI=1S/C6H5IN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)
- InChIKey
- KLKWCKQHBCUTCL-UHFFFAOYSA-N
- SMILES
- C1=NC(N)=C2C(I)=CNC2=N1
- CAS DataBase Reference
- 163622 · 163622-50-2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P312-P305+P351+P338
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P301+P312-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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