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N'-Methylolo-chlortetracycline
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Name

N'-Methylolo-chlortetracycline

 EINECS N/A
CAS No. 1181-54-0 Density 1.7g/cm3
PSA 191.35000 LogP 0.70340
Solubility N/A Melting Point 157.5°C (rough estimate)
Formula C23H25 Cl N2 O9 Boiling Point 739.7°Cat760mmHg
Molecular Weight 508.912 Flash Point 401.1°C
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl− and NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 1181-54-0 (Clomocycline) Hazard Symbols N/A
Synonyms

2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-(7CI,8CI); 2-Naphthacenecarboxamide,7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-,[4S-(4a,4aa,5aa,6b,12aa)]-;7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-2-naphthacenecarboxamide;Chlormethylenecycline; Chlortetracycline, N-methylol-; Clomocycline; Megachlor;Megaclor; N-Methylolchlorotetracycline

Article Data 2

N'-Methylolo-chlortetracycline Chemical Properties

Molecule structure of N'-Methylolo-chlortetracycline (CAS NO.1181-54-0):

IUPAC Name: (2Z,4S,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-[hydroxy-(hydroxymethylamino)methylidene]-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione 
Molecular Weight: 508.9056 g/mol
Molecular Formula: C23H25ClN2O9 
Density: 1.7 g/cm3 
Boiling Point: 739.7 °C at 760 mmHg 
Flash Point: 401.1 °C
Index of Refraction: 1.738
Molar Refractivity: 120.1 cm3
Molar Volume: 298.4 cm3
Polarizability: 47.61×10-24 cm3
Surface Tension: 102.2 dyne/cm 
Enthalpy of Vaporization: 113.23 kJ/mol
Vapour Pressure: 5.66E-23 mmHg at 25 °C
XLogP3: -0.5
H-Bond Donor: 7
H-Bond Acceptor: 11
Rotatable Bond Count: 3
Tautomer Count: 132
Exact Mass: 508.124858
MonoIsotopic Mass: 508.124858
Topological Polar Surface Area: 188
Heavy Atom Count: 35
Complexity: 1040
Defined Atom StereoCenter Count: 5
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC1(C2CC3C(C(=O)C(=C(NCO)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O
Isomeric SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)/C(=C(\NCO)/O)/C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O
InChI: InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1
InChIKey N'-Methylolo-chlortetracycline (CAS NO.1181-54-0): BXVOHUQQUBSHLD-XCTBDMBQSA-N

N'-Methylolo-chlortetracycline Toxicity Data With Reference

1.    

orl-mus LD50:2830 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),501.
2.    

ipr-mus LD50:273 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),501.
3.    

ivn-mus LD50:115 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),501.

N'-Methylolo-chlortetracycline Safety Profile

Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl− and NOx.

N'-Methylolo-chlortetracycline Specification

 N'-Methylolo-chlortetracycline (CAS NO.1181-54-0) is also named as BRN 2715004 ; Chlormethylenecycline ; Clomociclina ; Clomociclina [INN-Spanish] ; Clomocycline ; Clomocyclinum ; Clomocyclinum [INN-Latin] ; UNII-YP0241BU76 ; 2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,2,3,4,4a,5,5a,6,11,12a-decahydro-1,11-dioxo-N-(hydroxymethyl)-6-methyl-3,6,10,12,12a-pentahydroxy- ; 7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-
3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-2-naphthacenecarboxamide ; N-2-Hydroxymethylchlortetracycline .

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