HuagongsheHuagongshe Chemistry Print Report · For research reference only
Baccatin Iii
BACCATIN III · baccatin Ⅲ · NSC 330753 · Baccatine Ⅲ · Bakading III · BACCATINE III · Bacardine III · Baccatin III-RM
Identifiers & Physical Properties
| CAS No. | 27548-93-2 |
|---|---|
| Molecular formula | C31H38O11 |
| Average molar mass | 586.6 g/mol |
| Monoisotopic mass | 586.24141202 g/mol |
| SMILES | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
| InChIKey | OVMSOCFBDVBLFW-VHLOTGQHSA-N |
| PubChem CID | 65366 |
| ChEMBL | CHEMBL288043 |
| ChEBI | CHEBI:32898 |
| EC No. | 636-675-9 |
| DTXSID | DTXSID301029474 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 166 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 11 |
| Rotatable bonds | 7 |
| Heavy atoms | 42 |
| Formal charge | 0 |
| Complexity | 1,200 |
| Melting point | 229-234 °C |
| Boiling point | 562.81°C (rough estimate) |
| Density | 1.2062 (rough estimate) |
| Refractive index | 1.5455-1.5475 |
| Storage conditions | Sealed in dry,Store in freezer, under -20°C |
| Solubility | DMSO : 125 mg/mL (213.08 mMNeed ultrasonic)insoluble |
| Physical state | Solid |
| pKa (acidity coefficient) | 12.76±0.70(Predicted) |
| Color | White to off-white |
| Stability | 4 Year Shelf Life |
| InChIKey | OVMSOCFBDVBLFW-VHLOTGQHSA-N |
| SMILES | O1C[C@@]2(OC(C)=O)[C@@]3([H])[C@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)C(C)(C)C(=C(C)[C@@H](O)C4)[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H] |
| CAS DataBase Reference | 27548-93-2 |
| FDA UNII | 40K5PZ0K67 |
| UNSPSC Code | 12352005 |
| NACRES | NA.22 |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H315-H319-H335-H340-H350 |
| GHS precautionary statements | P201-P202-P261-P302+P352-P305+P351+P338-P308+P313 |
| Target organs | Respiratory system |
| Hazard symbols | T |
| Risk statements (R) | 45-46-22-36/37/38-48/20/22 |
| Safety statements (S) | 53-22-26-36/37/39-45-24/25 |
| UN transport number | 1544 |
| Water hazard class (WGK) | 3 |
| Hazard class | 6.1(b)Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29329990 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Safety & Regulations
| GHS classification | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H350 (100%): May cause cancer [Danger Carcinogenicity]P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 69 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)Carc. 1B (100%) |
| Water hazard class (WGK) | 3 |
| UN transport number | 1544 |
| Customs code | 29329990 |
| Risk statements (R) | 45-46-22-36/37/38-48/20/22 |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS08 |
| Hazard symbols | T |
| Safety statements (S) | 53-22-26-36/37/39-45-24/25 |
| Hazard class | 6.1(b)Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335-H340-H350 |
| GHS precautionary statements | P201-P202-P261-P302+P352-P305+P351+P338-P308+P313 |
Applications & Uses
Uses
A precursor to Paclitaxel, a neoplasm inhibitor to ovarian and breast cancers found in Taxus species
Uses
immunomodulator, induces apoptosis