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Home> Encyclopedia > Hot Product Listed 9   > 9H-Carbazole-9-propanoicacid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)-
116649-85-5 structure

9H-Carbazole-9-propanoicacid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)-

Iupac Name:3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CAS No.:116649-85-5
Molecular Weight:416.467
Molecular Formula:C21H21FN2O4S (isomer)
Names and Identifiers
Synonyms

(+)-(3r)-3-(p-fluorobenzenesulfonamido)-1,2,3,4-tetrahydrocarbazole-9-propionic acid (+)-(3r)-3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoic acid (3r)-3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoic acid (r)-3-(3-(4-fluorophenylsulfonamido)-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid (r)-3-(3-(4-fluorophenylsulfonamido)-3,4-dihydro-1h-carbazol-9(2h)-yl)propanoic acid (r)-3-[3-(4-fluorophenylsulphonylamino)-1,2,3,4-tetrahydrocarbazol- 9-yl]propionic acid [3h]bay u 3405 [3h]bay u3405 [3h]baynas [3h]ramatroban 3-(4-fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid 3(r)-[[(4-fluoro-phenyl) sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoic acid 3-[(3r)-3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1h-carbazol-9-yl]propanoic acid 3-[(3r)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid 3-[(r)-3-(4-fluoro-benzenesulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-propionic acid 3R-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9- 3r-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoic acid 3r-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9h-carbazole-9-propanoicacid 649f855 9h-carbazole-9-propanoic acid, 3-(((4-fluorophenyl)sulfonyl)amino)-1,2,3,4-tetrahydro-, (r)- 9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)- (9CI) 9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (R)- 9H-Carbazole-9-propanoicacid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (R)- ABP001095 AC1L3XGV AC-719 AJ-45646 AK-56139 AKOS015966619 AN-1137 AOB5536 bay u 3405 bay u 3406 bay u3405 bay u-3405 baynas baynas (tn) bay-u 3405 BAY-u3405 bay-u-3405 BC228169 bdbm50161746 c21h21fn2o4s c-35509 cas-116649-85-5 CHEBI:32087 CHEMBL361812 CS-2956 CTK0H6708 D01128 D0GC5H D0P8TX DB13036 dsstox_cid_26685 dsstox_gsid_46685 dsstox_rid_81819 DTXSID1046685 en-137774 FT-0080313 gtpl1910 gtpl1911 HMS3648E21 HY-B0745 IN2050 J-003466 KS-1310 LDXDSHIEDAPSSA-OAHLLOKOSA-N LS-172326 mfcd00887606 MLS006010637 MOLPORT-005-943-701 NCGC00167519-01 NCGC00167519-02 NCGC00167519-04 P1ALI72U6C PL037446 PUBCHEM9956 ramatroban Ramatroban for research ramatroban (bay u3405) ramatroban (jan/inn) Ramatroban for research ramatroban, >=98% (hplc), solid RT-011424 S-7973 SC-00487 SCHEMBL29030 smr002530322 sr-01000883932 SR-01000883932-1 sr-01000946208 SR-01000946208-1 tox21_112516 tox21_112516_1 unii-p1ali72u6c X6873 ZINC3798772

Inchi
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
InChkey
LDXDSHIEDAPSSA-OAHLLOKOSA-N
Canonical Smiles
C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
Isomers Smiles
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
Properties
Appearance
Crystalline solid.
Density
1.43
Melting Point
134-135°
Boiling Point
654.7 °C at 760 mmHg
Vapour
4.94E-18mmHg at 25°C
Refractive Index
1.664
Flash Point
349.7 °C
Alpha
D +70.1° (c = 1.0 in methanol)
Solubility
0.5 g/L (25 C)
Stability
Stable at normal temperatures and pressures.
Safety and Handling
Hazard Codes
Xi
Risk Statements
36/37/38
Safety Statements
26-36/37/39-45
Specification

 Ramatroban , its CAS NO. is 116649-85-5, the synonyms are (+)-(3R)-3-(p-Fluorobenzenesulfonamido)-1,2,3,4-
tetrahydrocarbazole-9-propionic acid ; 3-(4-Fluorophenylsulfonamido)-1,2,3,4-tetrahydro-9-carbazole propanoic acid ; Bay u-3405 ; Baynas ; UNII-P1ALI72U6C  ; 9H-Carbazole-9-propanoic acid, 3-(((4-fluorophenyl)sulfonyl)amino)-1,2,3,4-tetrahydro-, (R)- .

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:416.467g/mol
  • Molecular Formula:C21H21FN2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:416.121
  • Monoisotopic Mass:416.121
  • Complexity:689
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.8A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQQSAAADCjB3gwwyfNMEgKo AyTyTHDCgDAhAiAI2Lk4ZJgIIOrAkZGEYAhikADIyAcQgMAOgAAAAAACAAAAAQCAAAQAAAAAAAAA AA==
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