CAS 220731-04-4 tert-butyl N-(5-aminopyridin-2-yl)carbamate (HCID 22064440)

基本情報

CAS: 220731-04-4
標準SMILES: CC(C)(C)OC(=O)Nc1ccc(N)cn1
InChIKey: NHVPESPHUUFULF-UHFFFAOYSA-N
分子式: C10H15N3O2
平均分子量: 209.24 g/mol
単同位体質量: 209.11642672

名称と識別子

優先名称: tert-butyl N-(5-aminopyridin-2-yl)carbamate
IUPAC: tert-butyl N-(5-amino-2-pyridinyl)carbamate
英語名: Carbamic acid, (5-amino-2-pyridinyl)-, 1,1-dimethylethyl ester (9CI)
分子式: C10H15N3O2
分子量: 209.24

名称と別名

tert-butyl N-(5-aminopyridin-2-yl)carbamateRefChem:896216822-049-4220731-04-4tert-Butyl (5-aminopyridin-2-yl)carbamateTert-butyl 5-aminopyridin-2-ylcarbamateMFCD11182697N2-Boc-pyridine-2,5-diamineSCHEMBL562192-tert-Butoxycarbonylamino-5-aminopyridineCHEMBL4904816CARBAMIC ACID, (5-AMINO-2-PYRIDINYL)-, 1,1-DIMETHYLETHYL ESTER (9CI)

名称をさらに表示

tert-Butyl (5-aminopyridin-2-yl)ert-butylN-(5-aminopyridin-2-yl)carbamateCarbamic acid, N-(5-amino-2-pyridinyl)-, 1,1-dimethylethyl ester

(5-Aminopyridin-2-yl)-carbamic acid tert-butyl esterDTXSID106222175-Amino-2-(Boc-amino)-pyridineNHVPESPHUUFULF-UHFFFAOYSA-NCarbamic acid, (5-amino-2-pyridinyl)-, 1,1-dimethylethyl esterAKOS008122432AS-19786SY041490

データベース識別子

CAS: 220731-04-4
PubChem CID: 22064440
DTXSID: DTXSID10622217
ChEMBL: CHEMBL4904816
EC Number: 822-049-4

物性

構造計算による物性

XLogP: 1.1
極性表面積: 77.2 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 225

物理化学的性質

沸点: 330.2 · 330.2±27.0 °C(Predicted)
比重(密度): 1.202 · 1.202±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 12.19 · 12.19±0.70(Predicted)
InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h4-6H,11H2,1-3H3,(H,12,13,14)
InChIKey: NHVPESPHUUFULF-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=NC=C(N)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.