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Home> Hot Product Listed Z   > ZINC37434114
136572-09-3 structure

ZINC37434114

CAS No.:136572-09-3
Molecular Weight:677.192
Molecular Formula:C14H15N3O7S (isomer)
Names and Identifiers
Synonyms

4-[4-(4-fluorophenoxy)butanamido]butanoic acid AKOS009363403 MCULE-3776690727 MOLPORT-009-544-659 T6878368 Z928440700

Inchi
InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1
InChkey
KLEAIHJJLUAXIQ-JDRGBKBRSA-N
Canonical Smiles
CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl
Isomers Smiles
CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC
(CC6)N7CCCCC7.O.O.O.Cl
Properties
Melting Point
250-256℃ (dec.)
HS Code
29349990
Safety and Handling
Risk Statements
22
Safety Statements
20/21-22
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 136572-09-3 EC: ZINC37434114 ·ECHA C&L Inventory for CAS: CAS: 136572-09-3 EC: ZINC37434114
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H360 May damage 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.

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.

Response

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

P330 Rinse mouth.

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:677.192g/mol
  • Molecular Formula:C14H15N3O7S
  • Compound Is Canonicalized:True
  • Exact Mass:676.288
  • Monoisotopic Mass:676.288
  • Complexity:1200
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:47
  • 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:5
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAEAAAAAAAAAAAAAAAAAWAAAAA8WLECAAAAAFix8AAAHgAACAAADGzhngYyzvMIFgCo AyXyXAKCiCAhIiAImCF+bNgNZvbE8Zuecihm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAA AA==
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