Cyclopentanol,2-(9H-purin-9-yl)-, trans- (9CI)
- Iupac Name：2-purin-9-ylcyclopentan-1-ol
- CAS No.: 7400-58-0
- Molecular Weight：204.233
- Modify Date.: 2022-11-26 20:55
1. Names and Identifiers
- 1.1 Name
- Cyclopentanol,2-(9H-purin-9-yl)-, trans- (9CI)
- 1.2 Synonyms
2-(9h-purin-9-yl)cyclopentanol 2-purin-9-ylcyclopentan-1-ol AC1L5SSK AC1Q4WQY CTK5D9126 DTXSID50284035 HE281629 HE384798 NSC 35003 nsc35003
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- 1.3 CAS No.
- 7400-58-0
- 1.4 CID
- 234703
- 1.5 Molecular Formula
- C10H12N4O (isomer)
- 1.6 Inchi
- InChI=1S/C10H12N4O/c15-9-3-1-2-8(9)14-6-13-7-4-11-5-12-10(7)14/h4-6,8-9,15H,1-3H2
- 1.7 InChIkey
- ALNZAMNUNABSQB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CC(C(C1)O)N2C=NC3=CN=CN=C32
- 1.9 Isomers Smiles
- C1CC(C(C1)O)N2C=NC3=CN=CN=C32
2. Properties
- 2.1 Density
- 1.56
- 2.1 Boiling point
- 424.2°C at 760 mmHg
- 2.1 Refractive index
- 1.785
- 2.1 Flash Point
- 210.3°C
- 2.1 Precise Quality
- 204.10100
- 2.1 PSA
- 63.83000
- 2.1 logP
- 0.91220
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 204.233g/mol
- Molecular Formula: C10H12N4O
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 204.10111102
- Monoisotopic Mass: 204.10111102
- Complexity: 238
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 63.8
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzoAAAAAAAAAAAAAAAAAAAAeIAAAAsAAAAAAAAAFgB+AAAHgAACAAACDzhlwYt8L8MEgCgARZnZACAgC0REqABUCA4dBCCWIJAyEAURAgMAALQACCQEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAA==
6. Realated Product Infomation
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98793-15-8
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32635-39-5
Cyclopentanol, 2-(1-pyrrolidinyl)-, trans- (8CI,9CI)
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737765-57-0
Cyclopentanol, 1-(trifluoromethyl)- (9CI)
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63335-31-9
TRANS-2-(2-METHOXYPHENYL)CYCLOPENTANOL
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22022-30-6
Cyclopentanol, 2-ethynyl- (8CI, 9CI)
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835912-96-4
TRANS-2-(4-FLUORO-3-METHYLPHENYL)CYCLOPENTANOL
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13725-38-7
Cyclopentanol,3-amino-(7CI,8CI,9CI)
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