ALBB-004347
- Iupac Name:4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
- CAS No.: 66335-38-4
- Molecular Weight:245.21
- Modify Date.: 2022-02-11 09:53
1. Names and Identifiers
- 1.1 Name
- ALBB-004347
- 1.2 Synonyms
(1s,2r,3r,4s)-3-(aminocarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid AKOS005171274 mfcd12030760 SBB047316
- 1.3 CAS No.
- 66335-38-4
- 1.4 CID
- 10037499
- 1.5 Molecular Formula
- C22H17N3O2 (isomer)
- 1.6 Inchi
- InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
- 1.7 InChkey
- YSNABXSEHNLERR-ZIYNGMLESA-N
- 1.8 Canonical Smiles
- CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)O)O
- 1.9 Isomers Smiles
- C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)O)O
2. Properties
- 3.1 Melting point
- 196-198°C
- 3.1 Refractive index
- 1.7
- 3.1 Precise Quality
- 245.08100
- 3.1 PSA
- 110.60000
- 3.1 logP
- -0.81510
3. Safety and Handling
- 4.1 Risk Statements
- R20/21/22
- 4.1 Safety Statements
- 26-36-37/39
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Carcinogenicity, Category 1A
Reproductive toxicity, Category 1A
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Danger |
Hazard statement(s) | H350 May cause cancer H360 May damage fertility or the unborn child |
Precautionary statement(s) | |
Prevention | P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
Response | P308+P313 IF exposed or concerned: Get medical advice/ attention. |
Storage | P405 Store locked up. |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 245.21g/mol
- Molecular Formula: C22H17N3O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 245.08118403
- Monoisotopic Mass: 245.08118403
- Complexity: 411
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 108
- Heavy Atom Count: 17
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzOQAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACBThgAYDAANABgCoAAJmdACAAAEAAAAAAAAIABCDEAIAgAAOQAAHBgITAACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation