Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Antibiotic and Antimicrobial Agents  /  Pharmaceutical Intermediates  /  Organic Intermediate
7-MAC structure
7-MAC structure

7-MAC

Iupac Name:benzhydryl (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS No.: 56610-72-1
Molecular Weight:524.61
Modify Date.: 2022-10-30 23:36
Introduction: 7-MAC is a 7α-methoxycephalosporin derivative used as an intermediate in the preparation of Cefmetazole (C242850) and other semi-synthetic antibiotics. 7-MACSupplier View more+
1. Names and Identifiers
1.1 Name
7-MAC
1.2 Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, diphenylmethyl ester, (6R,7S)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, diphenylmethyl ester, (6R-cis)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-,diphenylmethyl ester, (6R-cis)- Diphenylmethyl 7b-amino-7a-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylate Diphenylmethyl 7β-amino-7α-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylate

1.3 CAS No.
56610-72-1
1.4 CID
12882026
1.5 EINECS(EC#)
611-404-7
1.6 Molecular Formula
C24H24N6O4S2 (isomer)
1.7 Inchi
InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
1.8 InChkey
QGXKMJVEULWQSB-VWNXMTODSA-N
1.9 Canonical Smiles
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(N)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
1.10 Isomers Smiles
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(N)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
2. Properties
3.1 Density
1.5
3.1 Melting point
120°C(lit.)
3.1 Boiling point
743.2 oC at 760 mmHg
3.1 Refractive index
1.733
3.1 Flash Point
743.2 oC at 760 mmHg
3.1 Precise Quality
524.13000
3.1 PSA
176.06000
3.1 logP
2.74380
3.1 Appearance
faint yellow to yellow powder
3.2 Chemical Properties
Pale Yellow Solid
3.3 pKa
3.39±0.60(Predicted)
3. Use and Manufacturing
4.1 Usage
7-MAC is a 7α-methoxycephalosporin derivative used as an intermediate in the preparation of Cefmetazole (C242850) and other semi-synthetic antibiotics. 7-MACSupplier
4. Safety and Handling
5.1 Specification

The 7-MAC, with the cas registry number 56610-72-1, has the systematic name of diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. This is a kind of faint yellow to yellow powder and is usually applied as the pharmaceutic intermediate, such as being the stem nucleus of some medicine as cefmetazole sodium, cefotetan.

The characteristics of this chemical are as follows: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)#H bond acceptors: 10; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 176.06; (9)Index of Refraction: 1.733; (10)Molar Refractivity: 139.66 cm3; (11)Molar Volume: 348.5 cm3; (12)Polarizability: 55.36 ×10-24 cm3; (13)Surface Tension: 65.1 dyne/cm; (14)Density: 1.5 g/cm3; (15)Flash Point: 403.2 °C; (16)Enthalpy of Vaporization: 108.37 kJ/mol; (17)Boiling Point: 743.2 °C at 760 mmHg; (18)Vapour Pressure: 5.89E-22 mmHg at 25°C.

Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(N)OC)SC2)C(=O)OC(c4ccccc4)c5ccccc5
(2)InChI:InChI=1/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
(3)InChIKey:QGXKMJVEULWQSB-VWNXMTODBW

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Precursor and Product
product :
70035-75-5
70035-75-5
8. Computational chemical data
  • Molecular Weight: 524.61g/mol
  • Molecular Formula: C24H24N6O4S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 524.13004562
  • Monoisotopic Mass: 524.13004562
  • Complexity: 848
  • Rotatable Bond Count: 9
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 176
  • Heavy Atom Count: 36
  • Defined Atom Stereocenter Count: 2
  • 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: AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAwYIAAAAAQAAAB0AAAHgQYAAAADBzl2AazGIdIBAiqAiXSfAICEANggJANyAHICMmKZiqgMTyXMAAk1gG4qQeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. Recommended Suppliers
Global80SuppliersView all >>
  • Products:biotechnology pharmaceutical intermediates biotechnology medical intermediates
  • Tel:0086-0310-15343106358
  • Email:guide@cnyouze.com
7-MAC CAS NO.56610-72-1 high purity best price spot goods
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 9.9 USD/kg
  • Time: 2022/11/25
Inquire
  • Products:new bmk ,pmk, 2-BROMO-1-PHENYL-PENTAN-1-ONE , Pyrrolidine ,Tetrahydrofuran,5337-93-9,1451-82-7, 1009-14-9,CBD,
  • Tel:0371-15378799-15378799856
  • Email:tony@sh-bio.cn
high quality with best price 7-MAC in stock CAS 56610-72-1
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/kilogram
  • Time: 2022/03/03
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply 7-MAC
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/kilogram
  • Time: 2022/07/07
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
7-MAC
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/11/29
Inquire
  • Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
  • Tel:86-571-85829052
  • Email:market@royalpharms.com
10. Realated Product Infomation