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CAS 1022985-41-6 (R)-2-methyl-4-nitrobutan-1-ol molecular structure lightbox
CAS RN: 1022985-41-6

(R)-2-methyl-4-nitrobutan-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1022985-41-6
  • Purity/Analytical Methods: >99.0%
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1022985-41-6 / (2R)-2-methyl-4-nitrobutan-1-ol

2-methyl-4-nitrobutan-1-ol | 2-methyl-4-nitro-butan-1-ol | SCHEMBL3328096

Standard CAS: 1022985-41-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1022985-41-6
Multi CAS
Yes
Molecular Formula
C5H11NO3
Molecular Weight
133.150000
Exact Mass
133.073893
SMILES
C[C@H](CC[N+](=O)[O-])CO
InChI
InChI=1S/C5H11NO3/c1-5(4-7)2-3-6(8)9/h5,7H,2-4H2,1H3/t5-/m1/s1
InChIKey
CZUKMJNCZHVKEK-RXMQYKEDSA-N
Synonyms
2-methyl-4-nitrobutan-1-ol 2-methyl-4-nitro-butan-1-ol SCHEMBL3328096 AKOS015841775 DB-058792

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.73
TPSA
63.37

LogP / Solubility

WLOGP
0.28
MLOGP
0.24
XLogP3
0.5
Consensus LogP
0.34
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.24
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)
-3.33

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
2

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