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Home> Encyclopedia >   /  Antipyretic Analgesics and NSAIDs  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Others  /  Organic Intermediate
Carbamic acid,[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester (9CI) structure
Carbamic acid,[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester (9CI) structure

Carbamic acid,[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester (9CI)

Iupac Name:2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CAS No.:82410-32-0
Molecular Weight:255.23062
1. Names and Identifiers
1.1 Name
Carbamic acid,[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester (9CI)
1.2 Synonyms

(9H-Fluoren-9-yl)methyl ((2R,3S)-1,3-dihydroxybutan-2-yl)carbamate (9H-Fluoren-9-yl)methyl [(2R,3S)-1,3-dihydroxybutan-2-yl]carbamate 252049-03-9 6916AH AKOS015909104 Carbamic acid, [(1R,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester (9CI) Carbamic acid,[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-, 9H-fluoren-9-ylmethyl ester (9CI) CTK4F5204 DTXSID00426524 Fmoc-allo-L-Thr-ol FMOC-ALLO-THR-OL FMOC-L-ALLO-THREONINOL J-015867 N-(9-FLUORENYLMETHOXYCARBONYL)-L-ALLO-THREONINOL ZINC2244301

1.3 CAS No.
82410-32-0
1.4 CID
135398740
1.5 Molecular Formula
C8H12N2 (isomer)
1.6 Inchi
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
1.7 InChkey
IRSCQMHQWWYFCW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N
1.9 Isomers Smiles
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N
2. 3D Conformer
3. Properties
3.1 Density
0.9020
3.2 Melting Point
250℃
3.3 Vapour
4.5X10-17 mm Hg at 25 °C (est)
3.4 Refractive Index
1.7610 (estimate)
3.5 StorageTemp
-15°C
4. Safety and Handling
4.1 Risk Statements
R46;R60;R61
4.2 Safety Statements
S53;S36/37/39;S45
4.3 Hazard Note
H360
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

6. Computational chemical data
  • Molecular Weight:255.23062g/mol
  • Molecular Formula:C8H12N2
  • XLogP3-AA:_1.7
  • Exact Mass:255.096754
  • Monoisotopic Mass:255.096754
  • Complexity:346
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:135
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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