CAS 907544-16-5 rac-tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate (HCID 45489895)

基本情報

CAS: 907544-16-5
標準SMILES: CC(C)(C)OC(=O)N1CC[C@@H](N)[C@H](F)C1
InChIKey: ZQRYPCAUVKVMLZ-HTQZYQBOSA-N
分子式: C10H19FN2O2
平均分子量: 218.27 g/mol
単同位体質量: 218.14305607

名称と識別子

優先名称: rac-tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate
IUPAC: tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylate
英語名: (3R,4R)-tert-butyl 4-amino-3-fluoropiperidine-1-carboxylate
分子式: C10H19FN2O2
分子量: 218.27

名称と別名

rac-tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylateRefChem:874841852-740-61260612-08-5(3R,4R)-tert-butyl 4-amino-3-fluoropiperidine-1-carboxylate907544-16-5tert-butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylateTRANS-4-AMINO-1-BOC-3-FLUOROPIPERIDINE(3R,4R)-4-Amino-1-Boc-3-fluoropiperidineMFCD12756122MFCD187912111-Piperidinecarboxylic acid, 4-amino-3-fluoro-, 1,1-dimethylethyl ester, (3R,4R)-

名称をさらに表示

trans-4-AMino-1-Boc-3-flu...1-Boc-4-amino-3-fluoro-piperidineTrans-1-Boc-4-amino-3-fluoropiperidinetert-butyl 3,4-trans-4-amino-3-fluoropiperidine-1-carboxylatetert-Butyl rel-(3S,4S)-4-amino-3-fluoropiperidine-1-carboxylate

(3R,4R)-tert-butyl4-amino-3-fluoropiperidine-1-carboxylatetrans-tert-butyl 4-amino-3-fluoropiperidine-1-carboxylateAKOS015897995rel-tert-Butyl (3R,4R)-4-amino-3-fluoropiperidine-1-carboxylatetert-butyl trans-4-amino-3-fluoropiperidine-1-carboxylatetert-butyl trans-trans-(3R,4R)-1-Boc-4-amino-3-fluoropiperidineSCHEMBL255936

物性

構造計算による物性

XLogP: 0.8
極性表面積: 55.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 240

物理化学的性質

沸点: 285.587 · 285.587±40.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.11 · 1.11
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 8.879 · 8.879±0.40(predicted)
InChI: InChI=1/C10H19FN2O2/c1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13/h7-8H,4-6,12H2,1-3H3/t7-,8-/s3
InChIKey: ZQRYPCAUVKVMLZ-KWTCHIRYNA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@@H](N)[C@H](F)C1 |&1:10,12,r|

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.