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Home> Encyclopedia > Hot Product Listed 5   > 5-Thiazolepropanoicacid, 4-methyl-
2001-95-8 structure

5-Thiazolepropanoicacid, 4-methyl-

Iupac Name:(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CAS No.:2001-95-8
Molecular Weight:1111.338
Molecular Formula:C28H33NO9 (isomer)
Names and Identifiers
Synonyms

3-(4-methyl-1,3-thiazol-5-yl)propanoic acid 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid(SALTDATA: FREE) 3-(4-methyl-1,3-thiazol-5-yl)propanoic acid, aldrichcpr 3-(4-methylthiazol-5-yl)propanoic acid 4-methyl-5-thiazolepropionic acid 4-methylthiazole-5-propanoic acid 4-methylthiazole-5-propionic acid 5-Thiazolepropionicacid, 4-methyl- (7CI,8CI) AC1L30BD AC1Q2F1P AJ-40330 AK105774 AKOS006282763 AMBCB4003346 DA-18619 DTXSID60214989 einecs 229-284-6 FT-0706282 HE036767 KB-242870 MCULE-5922966332 mfcd05864549 MOLPORT-001-794-935 SCHEMBL1074418 Y-1949 Z2301438511 ZINC2559700

Inchi
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1
InChkey
FCFNRCROJUBPLU-DNDCDFAISA-N
Canonical Smiles
CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
Properties
Density
1.299
Melting Point
186-190 °C
Boiling Point
528.7°Cat760mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.448
Flash Point
354.7°C
Alpha
D20 +31.0° (c = 1.6 in benzene)
HS Code
29419090
Safety and Handling
Risk Statements
R27/28
Safety Statements
Poison by ingestion, skin contact, intraperitoneal, and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.
HazardClass
6.1(a)
PackingGroup
I
Transport
UN 2811 6
Computational chemical data
  • Molecular Weight:1111.338g/mol
  • Molecular Formula:C28H33NO9
  • Compound Is Canonicalized:True
  • Exact Mass:1110.631
  • Monoisotopic Mass:1110.631
  • Complexity:1910
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:332A^2
  • Heavy Atom Count:78
  • Defined Atom Stereocenter Count:12
  • 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: AAADcfB/vgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADTzhgAYCCALABAAI AAGQGAIAAAAAAAAAAIHIAAACABAAgCQHAAAEFgCQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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