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Home> Hot Product Listed D   > D-XYLONO-1,4-LACTONE
155213-67-5 structure

D-XYLONO-1,4-LACTONE

Iupac Name:1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CAS No.:155213-67-5
EINECS(EC#): 293-795-0
Molecular Weight:720.948
Molecular Formula:C29H25N3O7 (isomer)
Names and Identifiers
Synonyms

D-Xylonic acid-1,4-lactone

Inchi
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChkey
NCDNCNXCDXHOMX-XGKFQTDJSA-N
Canonical Smiles
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
Isomers Smiles
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@
H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
Properties
Appearance
White to off-white solid
Melting Point
120-122°C
Vapour
0mmHg at 25°C
Refractive Index
1.599
Solubility
Very soluble in water
HS Code
29341000
Safety and Handling
Risk Statements
36/38-20/21/22-41
Safety Statements
S26;S37/39
Hazard Note
H302 + H312 + H332
Transport
UN 1648 3 / PGII
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 155213-67-5 EC: 293-795-0 D-XYLONO-1,4-LACTONE ·ECHA C&L Inventory for CAS: CAS: 155213-67-5 EC: 293-795-0 D-XYLONO-1,4-LACTONE
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

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

Computational chemical data
  • Molecular Weight:720.948g/mol
  • Molecular Formula:C29H25N3O7
  • Compound Is Canonicalized:True
  • Exact Mass:720.313
  • Monoisotopic Mass:720.313
  • Complexity:1040
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:202A^2
  • Heavy Atom Count:50
  • 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: AAADcfB/uABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQQCAAADTzl3ga/iZPIFgis AzV3XACC8KBxCjhI2J24bImKdDLgsTmcYAgulgL4qAeQwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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