Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Baccatin Iii
BACCATIN III · baccatin Ⅲ · NSC 330753 · Baccatine Ⅲ · Bakading III · BACCATINE III · Bacardine III · Baccatin III-RM
식별자 및 물리적 특성
| CAS No. | 27548-93-2 |
|---|---|
| 분자식 | C31H38O11 |
| 평균 분자량 | 586.6 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 166 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 11 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 42 |
| 형식 전하 | 0 |
| 복잡도 | 1,200 |
| 녹는점 | 229-234 °C |
| 끓는 점 | 562.81°C (rough estimate) |
| 밀도 | 1.2062 (rough estimate) |
| 굴절률 | 1.5455-1.5475 |
| 저장 조건 | Sealed in dry,Store in freezer, under -20°C |
| 용해도 | DMSO : 125 mg/mL (213.08 mMNeed ultrasonic) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 12.76±0.70(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 불용성 |
| 안정성 | 유효기간 4년 |
| 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] |
화학적 성질
White to Off-White Powder
안전 및 규제
| GHS 분류 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 1544 |
| 관세 코드 | 29329990 |
| 위험 문구(R) | 45-46-22-36/37/38-48/20/22 |
| 위험 표시 | T |
| 안전 문구(S) | 53-22-26-36/37/39-45-24/25 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
A precursor to Paclitaxel, a neoplasm inhibitor to ovarian and breast cancers found in Taxus species