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minocycline hydrochloride(CAS No. 13614-98-7)

minocycline hydrochloride C23H27N3O7?HCl (cas 13614-98-7) Molecular Structure

13614-98-7 Structure

Identification and Related Records

【Name】
minocycline hydrochloride
【CAS Registry number】
13614-98-7
【Synonyms】
Minocycline HCL
Minocyclin HCl
(4s-(4alpha,4aalpha,5aalpha,12aalpha))-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride
【EINECS(EC#)】
237-099-7
【Molecular Formula】
C23H27N3O7?HCl (Products with the same molecular formula)
【Molecular Weight】
493.94
【Inchi】
InChI=1/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
【Canonical SMILES】
CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(=C(N)O)C1=O)O)O)O)N(C)C
【Isomers smiles】
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=O)/C(=C(/N)\
O)/C1=O)O)O)O)N(C)C
【MOL File】
13614-98-7.mol

Chemical and Physical Properties

【Appearance】
crystalline yellow
【Melting Point】
205-210ºC(dec)
【Boiling Point】
659.4°Cat760mmHg
【Vapour】
6.33E-28mmHg at 25°C
【Flash Point】
352.6°C
【Color/Form】
yellow
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:457.47638 [g/mol]
Molecular Formula:C23H27N3O7
XLogP3:0
H-Bond Donor:5
H-Bond Acceptor:10
Rotatable Bond Count:2
Tautomer Count:288
Exact Mass:457.1849
MonoIsotopic Mass:457.1849
Topological Polar Surface Area:165
Heavy Atom Count:33
Formal Charge:0
Complexity:971
Isotope Atom Count:0
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:5
Feature 3D Anion Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:4
Effective Rotor Count:2.6
Conformer Sampling RMSD:0.8
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
6.1(b)
【Safety】

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
RIDADR: 3249
WGK Germany: 3
RTECS: QI7630500
HazardClass: 6.1(b)
PackingGroup:? III
Risk Statements:?Irritating to the eyes;Irritating to the respiratory system;Irritating to the skin
Safety Statements:?Wear suitable protective clothing
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and parenteral routes. Human systemic effects: dermatitis, eye effects, increased body temperature. When heated to decomposition it emits toxic fumes of NOx and HCl.

【PackingGroup 】
III
【Transport】
3249
【Specification】

?Minocycline hydrochloride , its cas register number is 13614-98-7. It also can be called Arestin ; Minocin ; Tri-minocycline ; and [4S-(4alpha,4aalpha,5aalpha,12aalpha)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride .

Use and Manufacturing

【Usage】

Second generation tetracycline antibiotic. Antibacterial.

Supplier Location

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Business Type:Manufacturer
Telephone:86-27-85442017
Raw materials

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