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2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester structure
2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester structure

2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester

Iupac Name:(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane
CAS No.:53956-04-0
Molecular Weight:839.96
1. Names and Identifiers
1.1 Name
2-Amino-5-fluoro-4-iodo-benzoic acid methyl ester
1.2 CAS No.
53956-04-0
1.3 CID
62074
1.4 Molecular Formula
C4H13ClN2O (isomer)
1.5 Inchi
InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
1.6 InChkey
ILRKKHJEINIICQ-OOFFSTKBSA-N
1.7 Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
1.8 Isomers Smiles
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N
2. Properties
3.1 Melting point
>200°C (dec.)
3.1 Refractive index
49 ° (C=1.5, EtOH)
3.1 Precise Quality
856.45700
3.1 PSA
272.70000
3.1 logP
0.32860
3. Safety and Handling
4.1 RIDADR
UN 3077 9 / PGIII
4.1 WGK Germany
2
4.1 RTECS
LZ6500000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:839.96g/mol
  • Molecular Formula:C4H13ClN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:839.43033499
  • Monoisotopic Mass:839.43033499
  • Complexity:1730
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:17
  • Topological Polar Surface Area:268
  • Heavy Atom Count:59
  • Defined Atom Stereocenter Count:19
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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