2-Aminooctanoic acid

HCID 69522

기본 정보

CAS: 2187-07-7
표준 SMILES: CCCCCCC(N)C(=O)O
InChIKey: AKVBCGQVQXPRLD-UHFFFAOYSA-N
분자식: C8H17NO2
평균 분자량: 159.23 g/mol
단동위원소 질량: 159.12592878

개요

2-aminooctanoic acid is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.

이름 및 식별자

우선 이름: 2-Aminooctanoic acid
IUPAC: 2-aminooctanoic acid
영어명: DL-2-Aminooctanoic acid
분자식: C8H17NO2
분자량: 159.23

이름 및 동의어

2-Aminooctanoic acid644-90-6dl-2-Aminocaprylic acidOctanoic acid, 2-amino-(+-)-2-Aminooctanoic aciddl-alpha-Amino-n-caprylic acidCaprylic acid, alpha-amino-alpha-aminooctanoic acidEINECS 211-424-2EINECS 218-579-5D,L-2-aminooctanoic acidAI3-15286

이름 더 보기

H-AOC(2)-OHH-ACPL(2)-OH2-amino-octanoicaci2-AMINOCAPRYLIC ACIDL-2-AMINO-OCTANOIC ACIDL-2-AMINO-CAPRYLIC ACIDALPHA-AMINOCAPRYLIC ACID

CHEBI:75145DTXSID50862352NSC 123023RefChem:465171DTXCID80811131211-424-2218-579-5dl-2-Aminooctanoic acid

데이터베이스 식별자

CAS: 2187-07-7、644-90-6
PubChem CID: 69522
DTXSID: DTXSID50862352
ChEBI: CHEBI:75145
UNII: P3W4D5DQU7
EC Number: 211-424-2、218-579-5
Nikkaji: J80.420G

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 115

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]

Solubility19 mg/mL

Melting Point194 - 196 °C

Physical DescriptionSolid

Collision Cross Section147.1 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 260 °C · 260 °C (dec.)(lit.)
밀도: 1.05 · 1.0500 (estimate)
굴절률: 1.463 · 1.4630 (estimate)

화학적 성질

WHITE VERY FINE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (100%)

안전 데이터

wgk: 3
rtecs: RH0365500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing InformationOctanoic acid, 2-amino-: INACTIVE

공급사18 곳

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

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郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

四川省维克奇生物科技有限公司18108052721 17743264324 · [email protected]

山东西亚化学有限公司13355009207 13355009207 · [email protected]

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