Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용

HCID 7330593생성일: 2026년 10월 27일

(6-Chloro-pyridin-3-yl)-carbamic acid tert-butyl ester

N-Boc-6-chloro-3-pyridinamine · 3-(Boc-amino)-6-chloropyridine · 5-[N-(TERT-BUTOXYCARBONYL)AMINO]-2-CHLOR · ert-butylN-(6-chloropyridin-3-yl)carbamate · tert-butyl N-(6-chloro-3-pyridyl)carbamate · 5-tert-ButoxycarbonylaMino-2-chloropyridine · tert-butyl N-(6-chloropyridin-3-yl)carbamate · 5-[N-(tert-Butoxycarbonyl)amino]-2-chloropyridine

https://huagongshe.com/ko/chemical/7330593

(6-Chloro-pyridin-3-yl)-carbamic acid tert-butyl ester 분자 구조식

식별자 및 물리적 특성

CAS No.	171178-45-3
분자식	C10H13ClN2O2
평균 분자량	228.67 g/mol
단동위원소 질량	228.06655534 g/mol
SMILES	CC(C)(C)OC(=O)Nc1ccc(Cl)nc1
InChIKey	IRHNQVINMHHEIO-UHFFFAOYSA-N
PubChem CID	7330593
EC No.	674-563-1
DTXSID	DTXSID60428544

화학 및 물리적 성질

XLogP	2.4
극성 표면적	51.2
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	15
형식 전하	0
복잡도	228
SpringerMaterials Properties	Chemical shift
녹는점	127-129°C
끓는 점	283.7±25.0 °C(Predicted)
밀도	1.245±0.06 g/cm3(Predicted)
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
pKa(산도 계수)	12.06±0.70(Predicted)
InChI	InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)
InChIKey	IRHNQVINMHHEIO-UHFFFAOYSA-N
SMILES	C(OC(C)(C)C)(=O)NC1=CC=C(Cl)N=C1

안전 및 규제

GHS 분류	WarningH302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
관세 코드	29333990
위험 등급	IRRITANT

(6-Chloro-pyridin-3-yl)-carbamic acid tert-butyl ester

CAS No.

171178-45-3

분자식

C10H13ClN2O2

평균 분자량

228.67 g/mol

단동위원소 질량

228.06655534 g/mol

SMILES

CC(C)(C)OC(=O)Nc1ccc(Cl)nc1

InChIKey

IRHNQVINMHHEIO-UHFFFAOYSA-N

PubChem CID

7330593

EC No.

674-563-1

DTXSID

DTXSID60428544

화학 및 물리적 성질

XLogP

2.4

극성 표면적

51.2

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

228

SpringerMaterials Properties

Chemical shift

녹는점

127-129°C

끓는 점

283.7±25.0 °C(Predicted)

밀도

1.245±0.06 g/cm3(Predicted)

저장 조건

under inert gas (nitrogen or Argon) at 2-8°C

pKa(산도 계수)

12.06±0.70(Predicted)

InChI

InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)

InChIKey

IRHNQVINMHHEIO-UHFFFAOYSA-N

SMILES

C(OC(C)(C)C)(=O)NC1=CC=C(Cl)N=C1

안전 및 규제

GHS 분류

WarningH302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (100%)

관세 코드

29333990

위험 등급

IRRITANT