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CAS 100-75-4 1-Nitrosopiperidine, Analysis reference molecular structure lightbox
CAS RN: 100-75-4

1-Nitrosopiperidine, Analysis reference

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260101 100mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250815 25mg In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: LINN814902
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100-75-4 / 1-nitrosopiperidine

N-NITROSOPIPERIDINE | 1-Nitrosopiperidine | 100-75-4

Standard CAS: 100-75-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
100-75-4
Multi CAS
No
Molecular Formula
C5H10N2O
Molecular Weight
114.150000
Exact Mass
114.079313
SMILES
C1CCN(CC1)N=O
InChI
InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
InChIKey
UWSDONTXWQOZFN-UHFFFAOYSA-N
Synonyms
N-NITROSOPIPERIDINE 1-Nitrosopiperidine 100-75-4 Piperidine, 1-nitroso- NO-Pip

Physical Properties

Boiling Point
423 °F at 721 mmHg (NTP, 1992) 219 °C BP: 109 °C at 20 mm Hg 423 °F at 721 mmHg
Density
1.0631 at 65.3 °F (NTP, 1992) - Denser than water; will sink 1.0631 g/cu cm at 18.5 °C 1.0631 at 65.3 °F
Physical Description
N-nitrosopiperidine appears as light yellow oil or liquid. May be a carcinogen. Yellow liquid; [HSDB] Light yellow oil or liquid.
Appearance
Yellow oil Pale yellow
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it in a refrigerator. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practicable to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired. ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.22
TPSA
32.67

LogP / Solubility

WLOGP
1.15
MLOGP
1
XLogP3
0.4
Consensus LogP
0.85
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral] H351 (92.2%): Suspected of causing cancer [Warning Carcinogenicity] H350: May cause cancer [Danger Carcinogenicity] H301: Toxic if swallowed [Danger Acute toxicity, oral] H351: Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 P203, P280, P318, P405, and P501

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